2-chloro-5-methanesulfonylthiophene-3-sulfonyl chloride

• ChemBase ID: 246059
• Molecular Formular: C5H4Cl2O4S3
• Molecular Mass: 295.18386
• Monoisotopic Mass: 293.86487697
• SMILES: c1(cc(sc1Cl)S(=O)(=O)C)S(=O)(=O)Cl
• Canonical SMILES: Clc1sc(cc1S(=O)(=O)Cl)S(=O)(=O)C
• InChI: InChI=1S/C5H4Cl2O4S3/c1-13(8,9)4-2-3(5(6)12-4)14(7,10)11/h2H,1H3
• InChIKey: HIIURPCOJNWBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonylthiophene-3-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-5-methanesulfonylthiophene-3-sulfonyl chloride
• Synonyms: 2-chloro-5-methanesulfonylthiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD08448263
• PubChem SID: 164301969
• PubChem CID: 71757865

CALCULATED PROPERTIES

• Acid pKa: 19.323362
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.476336
• LogD (pH = 7.4): 1.476336
• Log P: 1.476336
• Molar Refractivity: 54.4862 cm^3
• Polarizability: 23.457806 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.845

Product Information

• Purity: 95%