propan-2-yl 2-(chlorosulfonyl)-2-methylpropanoate

• ChemBase ID: 286345
• Molecular Formular: C7H13ClO4S
• Molecular Mass: 228.69372
• Monoisotopic Mass: 228.02230758
• SMILES: S(=O)(=O)(C(C(=O)OC(C)C)(C)C)Cl
• Canonical SMILES: CC(OC(=O)C(S(=O)(=O)Cl)(C)C)C
• InChI: InChI=1S/C7H13ClO4S/c1-5(2)12-6(9)7(3,4)13(8,10)11/h5H,1-4H3
• InChIKey: GKBQBJPNXHSWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(chlorosulfonyl)-2-methylpropanoate
• IUPAC Traditional name: isopropyl 2-(chlorosulfonyl)-2-methylpropanoate
• Synonyms: propan-2-yl 2-(chlorosulfonyl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD21602788
• PubChem SID: 180671876
• PubChem CID: 73994859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6603808
• LogD (pH = 7.4): 1.6603808
• Log P: 1.6603808
• Molar Refractivity: 49.7029 cm^3
• Polarizability: 20.632711 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%