4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid

• ChemBase ID: 11430
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S1(=O)(=O)N(c2ccc(C(=O)O)cc2)CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCCS1(=O)=O
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-17(12,15)16/h3-6H,1-2,7-8H2,(H,13,14)
• InChIKey: OVJPSCBTLLBKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid
• Synonyms: 4-(1,1-Dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-benzoic acid

Database IDs

• MDL Number: MFCD00828764
• PubChem SID: 160974737
• PubChem CID: 845149

CALCULATED PROPERTIES

• Acid pKa: 4.4805236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2721636
• LogD (pH = 7.4): -2.039033
• Log P: 0.78563064
• Molar Refractivity: 62.5589 cm^3
• Polarizability: 24.674143 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false