methyl 3-(chlorosulfonyl)benzoate

• ChemBase ID: 18311
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)ccc1)Cl
• Canonical SMILES: COC(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3
• InChIKey: SQIBNKUEUWGZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)benzoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)benzoate
• Synonyms: 3-Chlorosulfonyl-benzoic acid methyl ester; Methyl 3-(chlorosulphonyl)benzoate; methyl 3-(chlorosulfonyl)benzoate

Database IDs

• CAS Number: 63555-50-0
• MDL Number: MFCD06408800
• PubChem SID: 160981618
• PubChem CID: 113339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9230258
• LogD (pH = 7.4): 1.9230258
• Log P: 1.9230258
• Molar Refractivity: 52.2775 cm^3
• Polarizability: 20.919153 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 0.139

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%