3-(benzenesulfonyl)propanoic acid

• ChemBase ID: 37612
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: WGTYYNCSWCKXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(benzenesulfonyl)propanoic acid
• Synonyms: 3-(Phenylsulfonyl)propanoic acid; 3-Benzenesulfonyl-propionic acid; 3-(Phenylsulfonyl)propionic acid; 3-(苯磺酰)丙酸

Database IDs

• CAS Number: 10154-71-9
• MDL Number: MFCD00010141
• PubChem SID: 24855141; 161000919
• PubChem CID: 555252

CALCULATED PROPERTIES

• Acid pKa: 3.3720636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4335239
• LogD (pH = 7.4): -2.7290692
• Log P: 0.68073964
• Molar Refractivity: 50.7626 cm^3
• Polarizability: 20.571598 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)
• Partition Coefficient: 0.697

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H5SO2CH2CH2CO2H

DETAILS

Sigma Aldrich - 251577

Packaging
5 g in glass bottle