4-propoxybenzene-1-sulfonyl chloride

• ChemBase ID: 256492
• Molecular Formular: C9H11ClO3S
• Molecular Mass: 234.69984
• Monoisotopic Mass: 234.01174289
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3
• InChIKey: LHYZGURMLPSRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-propoxybenzenesulfonyl chloride
• Synonyms: 4-propoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09809340
• PubChem SID: 164312402
• PubChem CID: 12239196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.641208
• LogD (pH = 7.4): 2.641208
• Log P: 2.641208
• Molar Refractivity: 55.988 cm^3
• Polarizability: 22.606668 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%