4-methyl-3-(morpholine-4-sulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 279791
• Molecular Formular: C11H14ClNO5S2
• Molecular Mass: 339.81556
• Monoisotopic Mass: 339.00019223
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)Cl)ccc1C)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCOCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H14ClNO5S2/c1-9-2-3-10(19(12,14)15)8-11(9)20(16,17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
• InChIKey: TYFCEWCLVSHJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(morpholine-4-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-3-(morpholine-4-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-methyl-3-(morpholin-4-ylsulfonyl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08444907
• PubChem SID: 164335701
• PubChem CID: 16228339

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2678527
• LogD (pH = 7.4): 1.2678527
• Log P: 1.2678527
• Molar Refractivity: 76.3192 cm^3
• Polarizability: 30.923258 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.19

Product Information

• Purity: 95%