4-(chlorosulfonyl)phenyl 2-methylpropanoate

• ChemBase ID: 276054
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1ccc(OC(=O)C(C)C)cc1)Cl
• Canonical SMILES: CC(C(=O)Oc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H11ClO4S/c1-7(2)10(12)15-8-3-5-9(6-4-8)16(11,13)14/h3-7H,1-2H3
• InChIKey: RFJMKODIFBJYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)phenyl 2-methylpropanoate
• IUPAC Traditional name: 4-(chlorosulfonyl)phenyl 2-methylpropanoate
• Synonyms: 4-(chlorosulfonyl)phenyl 2-methylpropanoate

Database IDs

• MDL Number: MFCD19382023
• PubChem SID: 164331964
• PubChem CID: 54593991

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7703319
• LogD (pH = 7.4): 2.7703319
• Log P: 2.7703319
• Molar Refractivity: 60.586 cm^3
• Polarizability: 24.563692 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%