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

• ChemBase ID: 257575
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: S(=O)(=O)(c1cc(c(OC(C)C)cc1)C)Cl
• Canonical SMILES: CC(Oc1ccc(cc1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H13ClO3S/c1-7(2)14-10-5-4-9(6-8(10)3)15(11,12)13/h4-7H,1-3H3
• InChIKey: OJNSPOKXPHDFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(propan-2-yloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-isopropoxy-3-methylbenzenesulfonyl chloride
• Synonyms: 4-isopropoxy-3-methylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09803259
• PubChem SID: 164313485
• PubChem CID: 20115766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.048682
• LogD (pH = 7.4): 3.048682
• Log P: 3.048682
• Molar Refractivity: 60.924 cm^3
• Polarizability: 24.362354 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%