2,4,6-trimethylbenzene-1-sulfonic acid; [(thiophen-2-yl)methyl-$l^{4}-sulfanyl]imine

• ChemBase ID: 82722
• Molecular Formular: C14H19NO3S3
• Molecular Mass: 345.50056
• Monoisotopic Mass: 345.05270647
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)O.S(=N)(c1cccs1)C
• Canonical SMILES: CS(=N)c1cccs1.Cc1cc(C)c(c(c1)C)S(=O)(=O)O
• InChI: InChI=1S/C9H12O3S.C5H7NS2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-8(6)5-3-2-4-7-5/h4-5H,1-3H3,(H,10,11,12);2-4,6H,1H3
• InChIKey: SOUIGNJBHSNEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylbenzene-1-sulfonic acid; [(thiophen-2-yl)methyl-$l^{4}-sulfanyl]imine
• IUPAC Traditional name: 2,4,6-trimethylbenzenesulfonic acid; [(thiophen-2-yl)methyl-$l^{4}-sulfanyl]imine
• Synonyms: 2-(methylsulphinoimidoyl)thiophene 2,4,6-trimethylbenzenesulphonate

Database IDs

• CAS Number: 175203-02-8
• MDL Number: MFCD00068007
• PubChem SID: 162069841
• PubChem CID: 2779002

CALCULATED PROPERTIES

• Acid pKa: -1.7546085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31802362
• LogD (pH = 7.4): 0.318018
• Log P: 2.6944168
• Molar Refractivity: 51.8041 cm^3
• Polarizability: 20.222692 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true