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

• ChemBase ID: 28556
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S1(=O)(=O)N(c2c(C(=O)O)cccc2)CCCC1
• Canonical SMILES: OC(=O)c1ccccc1N1CCCCS1(=O)=O
• InChI: InChI=1S/C11H13NO4S/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-17(12,15)16/h1-2,5-6H,3-4,7-8H2,(H,13,14)
• InChIKey: TWGHPFNNZIONQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)benzoic acid
• Synonyms: 2-(1,1-Dioxido-1,2-thiazinan-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD09832484
• PubChem SID: 160991863
• PubChem CID: 12363015

CALCULATED PROPERTIES

• Acid pKa: 3.5024917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2036482
• LogD (pH = 7.4): -2.589009
• Log P: 0.78563064
• Molar Refractivity: 62.5589 cm^3
• Polarizability: 24.676262 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