3-methanesulfonylbenzoyl chloride

• ChemBase ID: 258334
• Molecular Formular: C8H7ClO3S
• Molecular Mass: 218.65738
• Monoisotopic Mass: 217.98044276
• SMILES: S(=O)(=O)(c1cc(C(=O)Cl)ccc1)C
• Canonical SMILES: ClC(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H7ClO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3
• InChIKey: BHKRMQZNFPIGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbenzoyl chloride
• IUPAC Traditional name: 3-methanesulfonylbenzoyl chloride
• Synonyms: 3-(methylsulfonyl)benzoyl chloride

Database IDs

• CAS Number: 54857-54-4
• MDL Number: MFCD11169647
• PubChem SID: 164314244
• PubChem CID: 22137839

CALCULATED PROPERTIES

• Acid pKa: 19.680487
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0044669
• LogD (pH = 7.4): 1.0044669
• Log P: 1.0044669
• Molar Refractivity: 51.1763 cm^3
• Polarizability: 20.14669 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): -0.075

Product Information

• Purity: 95%