4-(chlorosulfonyl)phenyl acetate

• ChemBase ID: 269708
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1ccc(OC(=O)C)cc1)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-6(10)13-7-2-4-8(5-3-7)14(9,11)12/h2-5H,1H3
• InChIKey: NWRBCVOWIUGFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)phenyl acetate
• IUPAC Traditional name: 4-(chlorosulfonyl)phenyl acetate
• Synonyms: 4-(chlorosulfonyl)phenyl acetate

Database IDs

• MDL Number: MFCD19160566
• PubChem SID: 164325618
• PubChem CID: 12925710

CALCULATED PROPERTIES

• Polarizability: 20.92553 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5268098
• LogD (pH = 7.4): 1.5268098
• Log P: 1.5268098
• Molar Refractivity: 51.3846 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.481

Product Information

• Purity: 95%