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

C24H18F6N2O8S2 — CID 23557622

IUPACbis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
SMILESCOc1ccc(/C(=N/OS(=O)(=O)c2cccc(S(=O)(=O)O/N=C(/c3ccc(OC)cc3)C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H18F6N2O8S2/c1-37-17-10-6-15(7-11-17)21(23(25,26)27)31-39-41(33,34)19-4-3-5-20(14-19)42(35,36)40-32-22(24(28,29)30)16-8-12-18(38-2)13-9-16/h3-14H,1-2H3/b31-21-,32-22-
InChIKeyMXMYHQFQYCDUBB-RYJWMXFHSA-N
MW640.54 g/mol
LogP5.05
Rot. Bonds10

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

bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate (PubChem CID 23557622) has the molecular formula C24H18F6N2O8S2 and a molecular weight of 640.54 g/mol. Its IUPAC name is bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
PubChem CID23557622
Molecular FormulaC24H18F6N2O8S2
Molecular Weight640.54 g/mol
Exact Mass640.04
IUPAC Namebis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
SMILESCOc1ccc(/C(=N/OS(=O)(=O)c2cccc(S(=O)(=O)O/N=C(/c3ccc(OC)cc3)C(F)(F)F)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H18F6N2O8S2/c1-37-17-10-6-15(7-11-17)21(23(25,26)27)31-39-41(33,34)19-4-3-5-20(14-19)42(35,36)40-32-22(24(28,29)30)16-8-12-18(38-2)13-9-16/h3-14H,1-2H3/b31-21-,32-22-
InChIKeyMXMYHQFQYCDUBB-RYJWMXFHSA-N
XLogP5.05
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.54
LogP ≤ 55.05
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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Related Compounds

Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(O-((4-methylphenyl)sulfonyl)oxime)
CID 56842814
Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
[[2,2,2-trifluoro-1-[4-[3-[4-[N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate
CID 76419366
2,6-Diisopropyl-4-trifluoroacetyl anisole oxime tosylate
CID 71668422
(NZ)-N-[(E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 71739048
bis[(E)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 168334481
(Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulphonyl)oxyimino]acetonitrile
CID 13073187
[(E)-[2,2,2-trifluoro-1-(3-methoxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
CID 10474476
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670621
[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate
CID 20670623
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
[(Z)-[2,2,2-trifluoro-1-[4-[2-[4-[(Z)-N-methoxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethoxy]phenyl]ethylidene]amino] methanesulfonate
CID 20670625

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
The IUPAC name of bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate (CID 23557622) is bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate.
What is the SMILES notation for bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
The canonical SMILES for bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate is COc1ccc(/C(=N/OS(=O)(=O)c2cccc(S(=O)(=O)O/N=C(/c3ccc(OC)cc3)C(F)(F)F)c2)C(F)(F)F)cc1.
What is the InChIKey of bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
The InChIKey is MXMYHQFQYCDUBB-RYJWMXFHSA-N. The full InChI is InChI=1S/C24H18F6N2O8S2/c1-37-17-10-6-15(7-11-17)21(23(25,26)27)31-39-41(33,34)19-4-3-5-20(14-19)42(35,36)40-32-22(24(28,29)30)16-8-12-18(38-2)13-9-16/h3-14H,1-2H3/b31-21-,32-22-.
What are the key properties of bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate?
bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate has a molecular weight of 640.54 g/mol, XLogP of 5.05, 10 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-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate is sourced from PubChem (CID 23557622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).