3-(cyclohex-1-en-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 676227
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)C1=CCCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C1=CCCCC1
• InChI: InChI=1S/C17H21NO5S/c19-17(20)15-10-14(13-4-2-1-3-5-13)11-16(12-15)24(21,22)18-6-8-23-9-7-18/h4,10-12H,1-3,5-9H2,(H,19,20)
• InChIKey: MSXIFTWJDZVVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohex-1-en-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(cyclohex-1-en-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-cyclohex-1-en-1-yl-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6784575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.494237
• LogD (pH = 7.4): -1.0001701
• Log P: 2.3138542
• Molar Refractivity: 91.3816 cm^3
• Polarizability: 35.459736 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -4.55
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3