methyl 3-(chlorosulfonyl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 272922
• Molecular Formular: C10H7ClO4S2
• Molecular Mass: 290.74318
• Monoisotopic Mass: 289.94742838
• SMILES: c1(c(S(=O)(=O)Cl)c2c(s1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1S(=O)(=O)Cl)cccc2
• InChI: InChI=1S/C10H7ClO4S2/c1-15-10(12)8-9(17(11,13)14)6-4-2-3-5-7(6)16-8/h2-5H,1H3
• InChIKey: ZMSSTGLPSBEKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-1-benzothiophene-2-carboxylate
• Synonyms: methyl 3-(chlorosulfonyl)-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD18483216
• PubChem SID: 164328832
• PubChem CID: 13178319

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.93149
• LogD (pH = 7.4): 2.93149
• Log P: 2.93149
• Molar Refractivity: 65.4017 cm^3
• Polarizability: 27.088392 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.245

Product Information

• Purity: 95%