4-methoxy-2-(propane-1-sulfonamido)benzene-1-sulfonyl chloride

• ChemBase ID: 244626
• Molecular Formular: C10H14ClNO5S2
• Molecular Mass: 327.80486
• Monoisotopic Mass: 327.00019223
• SMILES: S(=O)(=O)(c1c(NS(=O)(=O)CCC)cc(cc1)OC)Cl
• Canonical SMILES: CCCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C10H14ClNO5S2/c1-3-6-18(13,14)12-9-7-8(17-2)4-5-10(9)19(11,15)16/h4-5,7,12H,3,6H2,1-2H3
• InChIKey: ZSKYGESSZOUDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(propane-1-sulfonamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2-(propane-1-sulfonamido)benzenesulfonyl chloride
• Synonyms: 4-methoxy-2-(propane-1-sulfonamido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22628556
• PubChem SID: 164300536
• PubChem CID: 71757550

CALCULATED PROPERTIES

• Acid pKa: 6.6830235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1421751
• LogD (pH = 7.4): 0.57590824
• Log P: 1.1665363
• Molar Refractivity: 72.795 cm^3
• Polarizability: 29.894178 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%