1,3-dichloropropane-2-sulfonyl chloride

• ChemBase ID: 247142
• Molecular Formular: C3H5Cl3O2S
• Molecular Mass: 211.4946
• Monoisotopic Mass: 209.90758344
• SMILES: S(=O)(=O)(C(CCl)CCl)Cl
• Canonical SMILES: ClCC(S(=O)(=O)Cl)CCl
• InChI: InChI=1S/C3H5Cl3O2S/c4-1-3(2-5)9(6,7)8/h3H,1-2H2
• InChIKey: DGLQTOLSPYYWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloropropane-2-sulfonyl chloride
• IUPAC Traditional name: 1,3-dichloropropane-2-sulfonyl chloride
• Synonyms: 1,3-dichloropropane-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200348
• PubChem SID: 164303052
• PubChem CID: 55280261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.498148
• LogD (pH = 7.4): 1.498148
• Log P: 1.498148
• Molar Refractivity: 38.7076 cm^3
• Polarizability: 16.345865 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%