[4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C25H13F5N2O6S3 — CID 158783032

About [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 158783032) has the molecular formula C25H13F5N2O6S3 and a molecular weight of 628.58 g/mol. Its IUPAC name is [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 158783032
• Molecular Formula: C25H13F5N2O6S3
• Molecular Weight: 628.58 g/mol
• Exact Mass: 627.99
• IUPAC Name: [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: Cc1ccccc1/C(C#N)=C1/C=CC(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)S1
• InChI: InChI=1S/C25H13F5N2O6S3/c1-13-4-2-3-5-16(13)17(12-31)18-10-11-19(39-18)32-38-40(33,34)15-8-6-14(7-9-15)37-41(35,36)25-23(29)21(27)20(26)22(28)24(25)30/h2-11H,1H3/b18-17-,32-19?
• InChIKey: HWODPWBYRCRSGO-HGMASJBPSA-N
• XLogP: 5.71
• TPSA: 122.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 158783032) is [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is Cc1ccccc1/C(C#N)=C1/C=CC(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)S1.

What is the InChIKey of [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is HWODPWBYRCRSGO-HGMASJBPSA-N. The full InChI is InChI=1S/C25H13F5N2O6S3/c1-13-4-2-3-5-16(13)17(12-31)18-10-11-19(39-18)32-38-40(33,34)15-8-6-14(7-9-15)37-41(35,36)25-23(29)21(27)20(26)22(28)24(25)30/h2-11H,1H3/b18-17-,32-19?.

What are the key properties of [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

[4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 628.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5E)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 158783032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).