2-[(1,1-dioxo-1λ6-thiolan-3-yl)sulfanyl]benzoic acid

• ChemBase ID: 249965
• Molecular Formular: C11H12O4S2
• Molecular Mass: 272.34058
• Monoisotopic Mass: 272.01770086
• SMILES: S1(=O)(=O)CC(Sc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1SC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H12O4S2/c12-11(13)9-3-1-2-4-10(9)16-8-5-6-17(14,15)7-8/h1-4,8H,5-7H2,(H,12,13)
• InChIKey: GBBIRAOCEAKLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)sulfanyl]benzoic acid
• Synonyms: 2-[(1,1-dioxidotetrahydrothien-3-yl)thio]benzoic acid

Database IDs

• MDL Number: MFCD07330005
• PubChem SID: 164305875
• PubChem CID: 4962823

CALCULATED PROPERTIES

• Acid pKa: 3.4042745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3298662
• LogD (pH = 7.4): -2.6482115
• Log P: 0.7536198
• Molar Refractivity: 66.7995 cm^3
• Polarizability: 26.578072 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 167°C
• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%