CAS No.: 723-46-6 — Sulfamethoxazole (磺胺甲噁唑)

1. Primary Information

English name:	Sulfamethoxazole
CAS No.:	723-46-6
Molecular formula:	C₁₀H₁₁N₃O₃S
Molecular weight:	253.28 g/mol
SMILES:	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
Structural class:
Other identifiers:	Gantanol Sulfamethoxazole Sulfamethylisoxazole Sulfisomezole Sulphamethoxazole

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in acetonitrile	80	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000 μg/mL in methanol	166	-20℃，避光	in stock	-
Kehua Intelligence	5g	USP级，98%	24	2-8℃	in stock	-
Kehua Intelligence	25g	USP级，98%	60	2-8℃	in stock	-
Kehua Intelligence	100g	USP级，98%	160	2-8℃	in stock	-
Kehua Intelligence	500g	USP级，98%	600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 0.2645 -2.2031 -0.0845 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 0.9657 -0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -3.2030 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -2.5245 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -1.7273 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -0.2265 -0.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 2.7532 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.7477 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -0.5114 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 0.1788 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -0.5383 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.5778 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.6514 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 1.3415 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 0.3608 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 1.3051 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 2.5476 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -1.9185 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -1.2149 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 0.0078 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.8250 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 2.0525 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 0.3461 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 2.7346 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 3.4021 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 2.4929 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 2.9260 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 3.4259 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

4.2 InChI

InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

4.3 InChIKey

JLKIGFTWXXRPMT-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.44322 1.73188 0 0
M  V30 2 C 3.4487 1.83641 0 0
M  V30 3 C 2.77957 1.09326 0 0
M  V30 4 C 1.86603 1.5 0 0
M  V30 5 N 1.97055 2.49452 0 0
M  V30 6 O 2.9487 2.70243 0 0
M  V30 7 N 1 1 0 0
M  V30 8 S 1 1.38778e-17 0 0
M  V30 9 O 2 5.55112e-17 0 0
M  V30 10 O 1 -1 0 0
M  V30 11 C -0 -0 0 0
M  V30 12 C -0.5 0.866025 0 0
M  V30 13 C -1.5 0.866025 0 0
M  V30 14 C -2 -2.498e-16 0 0
M  V30 15 C -1.5 -0.866025 0 0
M  V30 16 C -0.5 -0.866025 0 0
M  V30 17 N -3 -3.33067e-16 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 2 4 5
M  V30 6 1 4 7
M  V30 7 1 5 6
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 2 8 10
M  V30 11 1 8 11
M  V30 12 1 11 16
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 14 17
M  V30 18 2 15 16
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)