3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate

C24H18F6N2O7S2 — CID 20670624

About 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate

3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate (PubChem CID 20670624) has the molecular formula C24H18F6N2O7S2 and a molecular weight of 624.54 g/mol. Its IUPAC name is 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
• PubChem CID: 20670624
• Molecular Formula: C24H18F6N2O7S2
• Molecular Weight: 624.54 g/mol
• Exact Mass: 624.05
• IUPAC Name: 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
• SMILES: COc1ccc(/C(=N/OS(=O)(=O)c2cccc(S(=O)(=O)O/N=C(/c3ccc(C)cc3)C(F)(F)F)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C24H18F6N2O7S2/c1-15-6-8-16(9-7-15)21(23(25,26)27)31-38-40(33,34)19-4-3-5-20(14-19)41(35,36)39-32-22(24(28,29)30)17-10-12-18(37-2)13-11-17/h3-14H,1-2H3/b31-21-,32-22-
• InChIKey: FBEHPJGTRDBCCH-RYJWMXFHSA-N
• XLogP: 5.35
• TPSA: 120.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate?

The IUPAC name of 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate (CID 20670624) is 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate.

What is the SMILES notation for 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate?

The canonical SMILES for 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate is COc1ccc(/C(=N/OS(=O)(=O)c2cccc(S(=O)(=O)O/N=C(/c3ccc(C)cc3)C(F)(F)F)c2)C(F)(F)F)cc1.

What is the InChIKey of 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate?

The InChIKey is FBEHPJGTRDBCCH-RYJWMXFHSA-N. The full InChI is InChI=1S/C24H18F6N2O7S2/c1-15-6-8-16(9-7-15)21(23(25,26)27)31-38-40(33,34)19-4-3-5-20(14-19)41(35,36)39-32-22(24(28,29)30)17-10-12-18(37-2)13-11-17/h3-14H,1-2H3/b31-21-,32-22-.

What are the key properties of 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate?

3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate has a molecular weight of 624.54 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate is sourced from PubChem (CID 20670624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).