3-(methanesulfinylmethyl)-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 282623
• Molecular Formular: C11H10O3S2
• Molecular Mass: 254.3253
• Monoisotopic Mass: 254.00713618
• SMILES: c1(c(sc2c1cccc2)C(=O)O)CS(=O)C
• Canonical SMILES: CS(=O)Cc1c(sc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H10O3S2/c1-16(14)6-8-7-4-2-3-5-9(7)15-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: ZVMLWGAAUPYKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfinylmethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(methanesulfinylmethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-(methanesulfinylmethyl)-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD14613373
• PubChem SID: 180668154
• PubChem CID: 54595447

CALCULATED PROPERTIES

• Acid pKa: 3.296705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0511377
• LogD (pH = 7.4): -2.2919528
• Log P: 1.1348438
• Molar Refractivity: 65.6906 cm^3
• Polarizability: 26.147804 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%