4-formylbenzene-1-sulfonyl chloride

• ChemBase ID: 275974
• Molecular Formular: C7H5ClO3S
• Molecular Mass: 204.6308
• Monoisotopic Mass: 203.9647927
• SMILES: S(=O)(=O)(c1ccc(C=O)cc1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClO3S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: MSWSPWGBDIQKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-formylbenzenesulfonyl chloride
• Synonyms: 4-formylbenzene-1-sulfonyl chloride; 4-Formyl-benzenesulfonyl chloride

Database IDs

• CAS Number: 85822-16-8
• MDL Number: MFCD01861215
• PubChem SID: 164331884
• PubChem CID: 2759210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6320512
• LogD (pH = 7.4): 1.6320512
• Log P: 1.6320512
• Molar Refractivity: 46.8362 cm^3
• Polarizability: 18.353403 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.477

Product Information

• Purity: 95%; 96%