methyl 3-(chlorosulfonyl)-5-(3-methylphenyl)thiophene-2-carboxylate

• ChemBase ID: 286314
• Molecular Formular: C13H11ClO4S2
• Molecular Mass: 330.80704
• Monoisotopic Mass: 329.97872851
• SMILES: c1(c(sc(c1)c1cc(ccc1)C)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)Cl)c1cccc(c1)C
• InChI: InChI=1S/C13H11ClO4S2/c1-8-4-3-5-9(6-8)10-7-11(20(14,16)17)12(19-10)13(15)18-2/h3-7H,1-2H3
• InChIKey: NHBBIFXISURTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-5-(3-methylphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-5-(3-methylphenyl)thiophene-2-carboxylate
• Synonyms: methyl 3-(chlorosulfonyl)-5-(3-methylphenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD21602778
• PubChem SID: 180671845
• PubChem CID: 73994852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.99326
• LogD (pH = 7.4): 3.99326
• Log P: 3.99326
• Molar Refractivity: 79.1289 cm^3
• Polarizability: 32.24034 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%