[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate

C30H21ClF3NO5S3 — CID 76562902

About [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate

[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate (PubChem CID 76562902) has the molecular formula C30H21ClF3NO5S3 and a molecular weight of 664.15 g/mol. Its IUPAC name is [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
• PubChem CID: 76562902
• Molecular Formula: C30H21ClF3NO5S3
• Molecular Weight: 664.15 g/mol
• Exact Mass: 663.02
• IUPAC Name: [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
• SMILES: O=C(C(CCSc1ccc(Cl)cc1)=NOS(=O)(=O)C(F)(F)F)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H21ClF3NO5S3/c31-23-10-16-24(17-11-23)41-19-18-27(35-40-43(38,39)30(32,33)34)29(37)22-8-14-26(15-9-22)42-25-12-6-21(7-13-25)28(36)20-4-2-1-3-5-20/h1-17H,18-19H2
• InChIKey: FZHYMXDFCQLRBP-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 89.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.15
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

The IUPAC name of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate (CID 76562902) is [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate.

What is the SMILES notation for [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

The canonical SMILES for [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate is O=C(C(CCSc1ccc(Cl)cc1)=NOS(=O)(=O)C(F)(F)F)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

The InChIKey is FZHYMXDFCQLRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO5S3/c31-23-10-16-24(17-11-23)41-19-18-27(35-40-43(38,39)30(32,33)34)29(37)22-8-14-26(15-9-22)42-25-12-6-21(7-13-25)28(36)20-4-2-1-3-5-20/h1-17H,18-19H2.

What are the key properties of [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate has a molecular weight of 664.15 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 76562902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).