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

• ChemBase ID: 83173
• Molecular Formular: C10H12ClNO5S2
• Molecular Mass: 325.78898
• Monoisotopic Mass: 324.98454217
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)S(=O)(=O)Cl
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)Cl)N1CCOCC1
• InChI: InChI=1S/C10H12ClNO5S2/c11-18(13,14)9-1-3-10(4-2-9)19(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2
• InChIKey: ZZSBUDUHESWZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-(morpholine-4-sulfonyl)-benzenesulfonyl chloride; 4-(Morpholine-4-sulphonyl)-benzenesulphonyl chloride; 4-(morpholin-4-ylsulfonyl)benzenesulfonyl chloride

Database IDs

• CAS Number: 465514-13-0
• MDL Number: MFCD03659713
• PubChem SID: 162070292
• PubChem CID: 2779790

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7544313
• LogD (pH = 7.4): 0.7544313
• Log P: 0.7544313
• Molar Refractivity: 71.278 cm^3
• Polarizability: 29.177341 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): -0.689

Product Information

• Purity: 95%; TECH