3-phenylpropane-1-sulfonyl chloride

• ChemBase ID: 31631
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(Cl)CCCc1ccccc1
• Canonical SMILES: ClS(=O)(=O)CCCc1ccccc1
• InChI: InChI=1S/C9H11ClO2S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: DUWPDKKXSBXWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-phenylpropane-1-sulfonyl chloride
• Synonyms: 3-Phenyl-propane-1-sulfonyl chloride

Database IDs

• CAS Number: 63014-04-0
• MDL Number: MFCD06738918
• PubChem SID: 160994938
• PubChem CID: 12574631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4149148
• LogD (pH = 7.4): 2.4149148
• Log P: 2.4149148
• Molar Refractivity: 54.1956 cm^3
• Polarizability: 21.931864 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%