2-formylbenzene-1-sulfonyl chloride

• ChemBase ID: 266486
• Molecular Formular: C7H5ClO3S
• Molecular Mass: 204.6308
• Monoisotopic Mass: 203.9647927
• SMILES: S(=O)(=O)(c1c(C=O)cccc1)Cl
• Canonical SMILES: O=Cc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClO3S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-5H
• InChIKey: GSUMVXPZWCITFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-formylbenzenesulfonyl chloride
• Synonyms: 2-formylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 21639-41-8
• MDL Number: MFCD10697733
• PubChem SID: 164322396
• PubChem CID: 30723

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: 18.35623 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): -0.477

Product Information

• Purity: 95%; 98%