3-(Piperidine-1-sulfonyl)benzoic acid

HCID 767889

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Basic information

CAS: 7311-93-5
Standard SMILES: O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: QRFCJPBEPZZXEE-UHFFFAOYSA-N
Molecular formula: C12H15NO4S
Average molar mass: 269.32 g/mol
Monoisotopic mass: 269.07217896

Names & identifiers

Preferred name: 3-(Piperidine-1-sulfonyl)benzoic acid
IUPAC: 3-piperidin-1-ylsulfonylbenzoic acid
English name: 3-(Piperidine-1-sulfonyl)-benzoic acid
Molecular formula: C12H15NO4S
Molecular weight: 269.32

Names & synonyms

7311-93-53-(Piperidine-1-sulfonyl)benzoic acidDTXSID90354281RefChem:275873DTXCID20305342629-981-93-(Piperidin-1-ylsulfonyl)benzoic acid3-(Piperidinosulfonyl)benzenecarboxylic acidMFCD007609013-piperidin-1-ylsulfonylbenzoic acid3-(1-piperidylsulfonyl)benzoic acidCHEMBL6133600

Show more names

ST5432905EU-0001412BUTTPARK 148\07-593-piperidinosulfonylbenzoic acid3-(Piperidin-1-ylsulphonyl)benzoic acid

Benzoic acid, 3-(1-piperidinylsulfonyl)-3-(Piperidine-1-sulfonyl)-benzoic acidOprea1_803406AG-205/06468016SCHEMBL1001537SCHEMBL17911174SCHEMBL302133973-(piperidylsulfonyl)benzoic acid

Database identifiers

CAS: 7311-93-5
PubChem CID: 767889
DTXSID: DTXSID90354281
ChEMBL: CHEMBL6133600
EC Number: 629-981-9

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 395

Physicochemical properties

Melting point: 179 · 179-181
storage temp.: Sealed in dry,Room Temperature
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.