4-[(2-oxooxolan-3-yl)sulfanyl]benzoic acid

• ChemBase ID: 240932
• Molecular Formular: C11H10O4S
• Molecular Mass: 238.2597
• Monoisotopic Mass: 238.0299798
• SMILES: C1(=O)C(Sc2ccc(C(=O)O)cc2)CCO1
• Canonical SMILES: O=C1OCCC1Sc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10O4S/c12-10(13)7-1-3-8(4-2-7)16-9-5-6-15-11(9)14/h1-4,9H,5-6H2,(H,12,13)
• InChIKey: PCYBGEKXCCDMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-oxooxolan-3-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(2-oxooxolan-3-yl)sulfanyl]benzoic acid
• Synonyms: 4-[(2-oxooxolan-3-yl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD11647932
• PubChem SID: 164296842
• PubChem CID: 43352367

CALCULATED PROPERTIES

• Acid pKa: 4.0767827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23606256
• LogD (pH = 7.4): -1.4414078
• Log P: 1.6719804
• Molar Refractivity: 59.7161 cm^3
• Polarizability: 23.160145 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.137

Product Information

• Purity: 95%