benzyl 3-(chlorosulfonyl)propanoate

• ChemBase ID: 239453
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(CCC(=O)OCc1ccccc1)Cl
• Canonical SMILES: O=C(CCS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C10H11ClO4S/c11-16(13,14)7-6-10(12)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: URMXWCKIMOPVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(chlorosulfonyl)propanoate
• IUPAC Traditional name: benzyl 3-(chlorosulfonyl)propanoate
• Synonyms: benzyl 3-(chlorosulfonyl)propanoate

Database IDs

• MDL Number: MFCD22378744
• PubChem SID: 164295363
• PubChem CID: 54368537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5425751
• LogD (pH = 7.4): 1.5425751
• Log P: 1.5425751
• Molar Refractivity: 60.3927 cm^3
• Polarizability: 24.621075 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.83

Product Information

• Purity: 95%