3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]benzaldehyde

• ChemBase ID: 233258
• Molecular Formular: C14H7N3O5S2
• Molecular Mass: 361.35248
• Monoisotopic Mass: 360.98271234
• SMILES: c1(nc2c(s1)cc([N+](=O)[O-])cc2)Sc1c([N+](=O)[O-])cc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H7N3O5S2/c18-7-8-1-4-12(11(5-8)17(21)22)23-14-15-10-3-2-9(16(19)20)6-13(10)24-14/h1-7H
• InChIKey: RIJLHZQEHJVEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]benzaldehyde
• IUPAC Traditional name: 3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]benzaldehyde
• Synonyms: 3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)thio]benzaldehyde

Database IDs

• MDL Number: MFCD04635884
• PubChem SID: 164289168
• PubChem CID: 3771153

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.57894
• LogD (pH = 7.4): 4.578942
• Log P: 4.578942
• Molar Refractivity: 90.5195 cm^3
• Polarizability: 34.01654 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.228

Product Information

• Purity: 95%