5-(dimethylsulfamoyl)-2,3-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 279743
• Molecular Formular: C10H14ClNO4S2
• Molecular Mass: 311.80546
• Monoisotopic Mass: 311.00527761
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)c(c(c1)C)C)N(C)C
• Canonical SMILES: Cc1c(C)cc(cc1S(=O)(=O)Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H14ClNO4S2/c1-7-5-9(18(15,16)12(3)4)6-10(8(7)2)17(11,13)14/h5-6H,1-4H3
• InChIKey: VMHJRUQXEUZWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2,3-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2,3-dimethylbenzenesulfonyl chloride
• Synonyms: 5-[(dimethylamino)sulfonyl]-2,3-dimethylbenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444843
• PubChem SID: 164335653
• PubChem CID: 16228280

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9997746
• LogD (pH = 7.4): 1.9997746
• Log P: 1.9997746
• Molar Refractivity: 72.2859 cm^3
• Polarizability: 28.982117 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%