bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate

C36H24F6O8S2 — CID 20728926

About bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate

bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate (PubChem CID 20728926) has the molecular formula C36H24F6O8S2 and a molecular weight of 762.70 g/mol. Its IUPAC name is bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate
• PubChem CID: 20728926
• Molecular Formula: C36H24F6O8S2
• Molecular Weight: 762.70 g/mol
• Exact Mass: 762.08
• IUPAC Name: bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate
• SMILES: O=S(=O)(O/C=C(/c1ccc(Oc2ccccc2)cc1)C(F)(F)F)c1cccc(S(=O)(=O)O/C=C(/c2ccc(Oc3ccccc3)cc2)C(F)(F)F)c1
• InChI: InChI=1S/C36H24F6O8S2/c37-35(38,39)33(25-14-18-29(19-15-25)49-27-8-3-1-4-9-27)23-47-51(43,44)31-12-7-13-32(22-31)52(45,46)48-24-34(36(40,41)42)26-16-20-30(21-17-26)50-28-10-5-2-6-11-28/h1-24H/b33-23-,34-24-
• InChIKey: UMAHRVLFTWHAOO-DQWRGTGXSA-N
• XLogP: 9.89
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.70
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate?

The IUPAC name of bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate (CID 20728926) is bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate.

What is the SMILES notation for bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate?

The canonical SMILES for bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate is O=S(=O)(O/C=C(/c1ccc(Oc2ccccc2)cc1)C(F)(F)F)c1cccc(S(=O)(=O)O/C=C(/c2ccc(Oc3ccccc3)cc2)C(F)(F)F)c1.

What is the InChIKey of bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate?

The InChIKey is UMAHRVLFTWHAOO-DQWRGTGXSA-N. The full InChI is InChI=1S/C36H24F6O8S2/c37-35(38,39)33(25-14-18-29(19-15-25)49-27-8-3-1-4-9-27)23-47-51(43,44)31-12-7-13-32(22-31)52(45,46)48-24-34(36(40,41)42)26-16-20-30(21-17-26)50-28-10-5-2-6-11-28/h1-24H/b33-23-,34-24-.

What are the key properties of bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate?

bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate has a molecular weight of 762.70 g/mol, XLogP of 9.89, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate is sourced from PubChem (CID 20728926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).