3-chloro-4-(propan-2-yloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 256759
• Molecular Formular: C9H10Cl2O3S
• Molecular Mass: 269.1449
• Monoisotopic Mass: 267.97277054
• SMILES: S(=O)(=O)(c1cc(c(OC(C)C)cc1)Cl)Cl
• Canonical SMILES: CC(Oc1ccc(cc1Cl)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H10Cl2O3S/c1-6(2)14-9-4-3-7(5-8(9)10)15(11,12)13/h3-6H,1-2H3
• InChIKey: BWHSEDNQCICOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(propan-2-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-isopropoxybenzenesulfonyl chloride
• Synonyms: 3-chloro-4-isopropoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09817157
• PubChem SID: 164312669
• PubChem CID: 18070060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1393054
• LogD (pH = 7.4): 3.1393054
• Log P: 3.1393054
• Molar Refractivity: 60.6876 cm^3
• Polarizability: 24.570545 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%