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

• ChemBase ID: 282861
• Molecular Formular: C11H10O4S2
• Molecular Mass: 270.3247
• Monoisotopic Mass: 270.0020508
• SMILES: c1(c(sc2c1cccc2)C(=O)O)CS(=O)(=O)C
• Canonical SMILES: OC(=O)c1sc2c(c1CS(=O)(=O)C)cccc2
• InChI: InChI=1S/C11H10O4S2/c1-17(14,15)6-8-7-4-2-3-5-9(7)16-10(8)11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: MBINCJBIQGMAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12858551
• PubChem SID: 180668392
• PubChem CID: 54595564

CALCULATED PROPERTIES

• Acid pKa: 3.287144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9533107
• LogD (pH = 7.4): -2.1870544
• Log P: 1.2417377
• Molar Refractivity: 65.443 cm^3
• Polarizability: 26.736275 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%