3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid

• ChemBase ID: 76828
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(N1CC(C)OC(C1)C)c1cccc(c1)C(=O)O
• Canonical SMILES: CC1OC(C)CN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-9-7-14(8-10(2)19-9)20(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
• InChIKey: SHIDBEVAWHWDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(2,6-dimethylmorpholin-4-ylsulfonyl)benzoic acid
• Synonyms: 3-[(2,6-Dimethylmorpholin-4-yl)sulphonyl]benzoic acid; 3-(2,6-Dimethyl-morpholine-4-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD01197460
• PubChem SID: 162041730
• PubChem CID: 2910258

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.7443519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4570941
• LogD (pH = 7.4): -1.9881961
• Log P: 1.2988613
• Molar Refractivity: 73.1776 cm^3
• Polarizability: 29.037794 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.239

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%