4-(chlorosulfonyl)phenyl 2,2-dimethylpropanoate

• ChemBase ID: 287787
• Molecular Formular: C11H13ClO4S
• Molecular Mass: 276.73652
• Monoisotopic Mass: 276.02230758
• SMILES: CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Cl)cc1
• Canonical SMILES: O=C(C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO4S/c1-11(2,3)10(13)16-8-4-6-9(7-5-8)17(12,14)15/h4-7H,1-3H3
• InChIKey: BSRSTUAZWZWGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)phenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-(chlorosulfonyl)phenyl 2,2-dimethylpropanoate
• Synonyms: 4-(Chlorosulfonyl)phenyl pivalate

Database IDs

• CAS Number: 150374-99-5
• PubChem SID: 180673318
• PubChem CID: 11011277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3263462
• LogD (pH = 7.4): 3.3263462
• Log P: 3.3263462
• Molar Refractivity: 65.087 cm^3
• Polarizability: 26.38743 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%