2-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 101512
• Molecular Formular: C11H13NO5S
• Molecular Mass: 271.28962
• Monoisotopic Mass: 271.05144352
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13NO5S/c13-11(14)9-3-1-2-4-10(9)18(15,16)12-5-7-17-8-6-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: YTQKWJNSSYODEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 2-(morpholinosulfonyl)benzoic acid; 2-(morpholin-4-ylsulfonyl)benzoic acid

Database IDs

• CAS Number: 87223-34-5
• MDL Number: MFCD09813541
• PubChem SID: 162088835
• PubChem CID: 13140207

CALCULATED PROPERTIES

• Acid pKa: 2.1603665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6577172
• LogD (pH = 7.4): -3.0553756
• Log P: 0.46571118
• Molar Refractivity: 64.34 cm^3
• Polarizability: 25.395082 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%; 97%