4-(dimethylsulfamoyl)morpholine-3-carboxylic acid

• ChemBase ID: 62759
• Molecular Formular: C7H14N2O5S
• Molecular Mass: 238.26146
• Monoisotopic Mass: 238.06234256
• SMILES: S(=O)(=O)(N1C(C(=O)O)COCC1)N(C)C
• Canonical SMILES: OC(=O)C1COCCN1S(=O)(=O)N(C)C
• InChI: InChI=1S/C7H14N2O5S/c1-8(2)15(12,13)9-3-4-14-5-6(9)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)
• InChIKey: BISWBUCIOVNXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsulfamoyl)morpholine-3-carboxylic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)morpholine-3-carboxylic acid
• Synonyms: 4-Dimethylsulfamoyl-morpholine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18381649
• PubChem SID: 162028498
• PubChem CID: 65547786

CALCULATED PROPERTIES

• Acid pKa: 3.285588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8221042
• LogD (pH = 7.4): -5.0543647
• Log P: -1.6251605
• Molar Refractivity: 51.3328 cm^3
• Polarizability: 21.18224 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false