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

• ChemBase ID: 233276
• Molecular Formular: C13H16ClNO5S
• Molecular Mass: 333.78784
• Monoisotopic Mass: 333.0437713
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(C(=O)O)ccc1Cl
• Canonical SMILES: CC1OC(C)CN(C1)S(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H16ClNO5S/c1-8-6-15(7-9(2)20-8)21(18,19)12-5-10(13(16)17)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
• InChIKey: OEQFUZRYEZVPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-(2,6-dimethylmorpholin-4-ylsulfonyl)benzoic acid
• Synonyms: 4-chloro-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD04632004
• PubChem SID: 164289186
• PubChem CID: 3851171

CALCULATED PROPERTIES

• Acid pKa: 3.793208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19414991
• LogD (pH = 7.4): -1.3625827
• Log P: 1.902906
• Molar Refractivity: 77.9824 cm^3
• Polarizability: 31.013905 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.686

Product Information

• Purity: 95%