3-Pyridinesulfonic acid

HCID 69468

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Basic information

CAS: 636-73-7
Standard SMILES: O=S(=O)(O)c1cccnc1
InChIKey: DVECLMOWYVDJRM-UHFFFAOYSA-N
Molecular formula: C5H5NO3S
Average molar mass: 159.17 g/mol
Monoisotopic mass: 158.99901402

Names & identifiers

Preferred name: 3-Pyridinesulfonic acid
IUPAC: pyridine-3-sulfonic acid

Names & synonyms

3-Pyridinesulfonic acidpyridine-3-sulfonic acid636-73-7Pyridine-3-sulphonic acid3-Pyridine sulfonic acidC5H5NO3S3-Pyridylsulfonic acid3-Sulfopyridinebeta-SulfopyridineMFCD00006381Ethyl 3-[(Tetrahydropyranyl)oxy]butanoate104372-23-8

Show more names

pyridine, 3-sulpho-EINECS 211-265-9BRN 0120822AI3-524183-[(Tetrahydro-2H-pyran-2-yl)oxy]-butanoic Acid Ethyl Ester; Ethyl 3-((Tetrahydro-2H-pyran-2-yl)oxy)butanoateVXHpyridine-3-sulfonicacidVonoprazan Impurity 11

Database identifiers

CAS: 636-73-7
PubChem CID: 69468
DTXSID: DTXSID60212980
ChEMBL: CHEMBL4438353
UNII: Z6HTY55U4L
EC Number: 211-265-9
Nikkaji: J205.910J

Properties

Computed structural propertiesFilling in

XLogP: -0.4
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 193

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Pyridines

Physical DescriptionWhite or yellow crystalline powder; [Alfa Aesar MSDS]

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (51%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 149 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.