CAS No.: 27655-40-9 — 5-Isoquinolinesulfonic acid (异喹啉-5-磺酸)

1. Primary Information

English name:	5-Isoquinolinesulfonic acid
CAS No.:	27655-40-9
Molecular formula:	C₉H₇NO₃S
Molecular weight:	209.22 g/mol
SMILES:	C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	384	2-8℃	in stock	-
Kehua Intelligence	5g	95%	24	2-8℃	in stock	-
Kehua Intelligence	25g	95%	57	2-8℃	in stock	-
Kehua Intelligence	100g	95%	196	2-8℃	in stock	-
Kehua Intelligence	500g	95%	960	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 22 0 0 0 0 0 0 0999 V2000 -2.2997 -0.5336 -0.0839 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 -1.2313 1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 0.3784 -0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -1.5742 -1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -1.2235 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 -0.1346 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 0.4342 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5759 0.7138 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 1.8206 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4004 2.1074 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -1.5204 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 2.6553 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 0.1121 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -2.0044 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 2.2899 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 2.7735 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -2.2548 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 3.7338 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 0.7078 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -3.0723 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 -0.6078 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 21 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

isoquinoline-5-sulfonic acid

4.2 InChI

InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)

4.3 InChIKey

YFMJTLUPSMCTOQ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)O

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)