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

C34H22F6N2O8S2 — CID 23557624

IUPACbis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
SMILESO=S(=O)(O/N=C(/c1ccc(Oc2ccccc2)cc1)C(F)(F)F)c1cccc(S(=O)(=O)O/N=C(/c2ccc(Oc3ccccc3)cc2)C(F)(F)F)c1
InChIInChI=1S/C34H22F6N2O8S2/c35-33(36,37)31(23-14-18-27(19-15-23)47-25-8-3-1-4-9-25)41-49-51(43,44)29-12-7-13-30(22-29)52(45,46)50-42-32(34(38,39)40)24-16-20-28(21-17-24)48-26-10-5-2-6-11-26/h1-22H/b41-31-,42-32-
InChIKeyYELLCUWCZLZNCJ-CMRZERMZSA-N
MW764.68 g/mol
LogP8.61
Rot. Bonds12

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

bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate (PubChem CID 23557624) has the molecular formula C34H22F6N2O8S2 and a molecular weight of 764.68 g/mol. Its IUPAC name is bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
PubChem CID23557624
Molecular FormulaC34H22F6N2O8S2
Molecular Weight764.68 g/mol
Exact Mass764.07
IUPAC Namebis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
SMILESO=S(=O)(O/N=C(/c1ccc(Oc2ccccc2)cc1)C(F)(F)F)c1cccc(S(=O)(=O)O/N=C(/c2ccc(Oc3ccccc3)cc2)C(F)(F)F)c1
InChIInChI=1S/C34H22F6N2O8S2/c35-33(36,37)31(23-14-18-27(19-15-23)47-25-8-3-1-4-9-25)41-49-51(43,44)29-12-7-13-30(22-29)52(45,46)50-42-32(34(38,39)40)24-16-20-28(21-17-24)48-26-10-5-2-6-11-26/h1-22H/b41-31-,42-32-
InChIKeyYELLCUWCZLZNCJ-CMRZERMZSA-N
XLogP8.61
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.68
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
The IUPAC name of bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate (CID 23557624) is bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate.
What is the SMILES notation for bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
The canonical SMILES for bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate is O=S(=O)(O/N=C(/c1ccc(Oc2ccccc2)cc1)C(F)(F)F)c1cccc(S(=O)(=O)O/N=C(/c2ccc(Oc3ccccc3)cc2)C(F)(F)F)c1.
What is the InChIKey of bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
The InChIKey is YELLCUWCZLZNCJ-CMRZERMZSA-N. The full InChI is InChI=1S/C34H22F6N2O8S2/c35-33(36,37)31(23-14-18-27(19-15-23)47-25-8-3-1-4-9-25)41-49-51(43,44)29-12-7-13-30(22-29)52(45,46)50-42-32(34(38,39)40)24-16-20-28(21-17-24)48-26-10-5-2-6-11-26/h1-22H/b41-31-,42-32-.
What are the key properties of bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate has a molecular weight of 764.68 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-[2,2,2-trifluoro-1-(4-phenoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate is sourced from PubChem (CID 23557624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).