CAS 208121-88-4 3-(4-Fluorobenzenesulfonamido)propanoic acid (HCID 757411)

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Basic information

CAS: 208121-88-4
Standard SMILES: O=C(O)CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: UDQZLIWXZJFLPD-UHFFFAOYSA-N
Molecular formula: C9H10FNO4S
Average molar mass: 247.25 g/mol
Monoisotopic mass: 247.03145702

Names & identifiers

Preferred name: 3-(4-Fluorobenzenesulfonamido)propanoic acid
IUPAC: 3-[(4-fluorophenyl)sulfonylamino]propanoic acid
English name: 3-(4-FluorophenylsulfonaMido)propanoic acid
Molecular formula: C9H10FNO4S
Molecular weight: 247.24

Names & synonyms

3-(4-fluorobenzenesulfonamido)propanoic acidRefChem:493025997-373-3208121-88-4N-[(4-fluorophenyl)sulfonyl]-beta-alanine3-(4-Fluorophenylsulfonamido)propanoic acid3-[(4-fluorophenyl)sulfonylamino]propanoic AcidMFCD02361172beta-alanine, N-[(4-fluorophenyl)sulfonyl]-3-{[(4-fluorophenyl)sulfonyl]amino}propanoic acidCambridge id 6669831Oprea1_602497

Show more names

BB_SC-4322N-[(4-Fluorophenyl)Sulfonyl]-β-Alanineβ-Alanine, N-[(4-fluorophenyl)sulfonyl]-3-[(4-fluorophenyl)sulfonylamino]propionic acid

Oprea1_842572CHEMBL143908SCHEMBL2947860DTXSID30353894UDQZLIWXZJFLPD-UHFFFAOYSA-NALBB-012911BBL008487SBB042106

Database identifiers

CAS: 208121-88-4
PubChem CID: 757411
DTXSID: DTXSID30353894
ChEMBL: CHEMBL143908

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 91.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 330

Physicochemical properties

Boiling point: 431.2 · 431.2±55.0 °C(Predicted)
Density: 1.438 · 1.438±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.17 · 4.17±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.