5-methoxy-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 247053
• Molecular Formular: C8H7NO4S
• Molecular Mass: 213.21048
• Monoisotopic Mass: 213.00957871
• SMILES: S1(=O)(=O)NC(=O)c2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)NS2(=O)=O
• InChI: InChI=1S/C8H7NO4S/c1-13-5-2-3-7-6(4-5)8(10)9-14(7,11)12/h2-4H,1H3,(H,9,10)
• InChIKey: GBYZSABEBYQOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 5-methoxy-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 5-methoxy-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• MDL Number: MFCD11111714
• PubChem SID: 164302963
• PubChem CID: 12381498

CALCULATED PROPERTIES

• Acid pKa: 2.8404443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6444912
• LogD (pH = 7.4): -0.6517092
• Log P: 0.29114226
• Molar Refractivity: 48.8575 cm^3
• Polarizability: 19.22664 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%