3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid

• ChemBase ID: 13039
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: c1(cccc(c1)C(=O)O)N1CCCCS1(=O)=O
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCCCS1(=O)=O
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14)
• InChIKey: BDUXZYWBMNHIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid
• Synonyms: 3-(1,1-Dioxo-1lambda*6*-[1,2]thiazinan-2-yl)-benzoic acid

Database IDs

• MDL Number: MFCD03724049
• PubChem SID: 160976346
• PubChem CID: 645890

CALCULATED PROPERTIES

• Acid pKa: 3.9615602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76078975
• LogD (pH = 7.4): -2.3950708
• Log P: 0.78563064
• Molar Refractivity: 62.5589 cm^3
• Polarizability: 24.674591 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