[(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate

C31H17F13N2O8S2 — CID 58031072

IUPAC[(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H17F13N2O8S2/c1-13(45-53-55(47,48)28-24(38)20(34)18(32)21(35)25(28)39)14-3-7-16(8-4-14)51-11-2-12-52-17-9-5-15(6-10-17)30(31(42,43)44)46-54-56(49,50)29-26(40)22(36)19(33)23(37)27(29)41/h3-10H,2,11-12H2,1H3/b45-13+,46-30-
InChIKeyCODCVAHMEBSDKY-JMGGXHLASA-N
MW856.59 g/mol
LogP7.73
Rot. Bonds14

About [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate

[(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 58031072) has the molecular formula C31H17F13N2O8S2 and a molecular weight of 856.59 g/mol. Its IUPAC name is [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID58031072
Molecular FormulaC31H17F13N2O8S2
Molecular Weight856.59 g/mol
Exact Mass856.02
IUPAC Name[(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H17F13N2O8S2/c1-13(45-53-55(47,48)28-24(38)20(34)18(32)21(35)25(28)39)14-3-7-16(8-4-14)51-11-2-12-52-17-9-5-15(6-10-17)30(31(42,43)44)46-54-56(49,50)29-26(40)22(36)19(33)23(37)27(29)41/h3-10H,2,11-12H2,1H3/b45-13+,46-30-
InChIKeyCODCVAHMEBSDKY-JMGGXHLASA-N
XLogP7.73
TPSA129.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.59
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 58031072) is [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate is C/C(=N\OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccc(OCCCOc2ccc(/C(=N/OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is CODCVAHMEBSDKY-JMGGXHLASA-N. The full InChI is InChI=1S/C31H17F13N2O8S2/c1-13(45-53-55(47,48)28-24(38)20(34)18(32)21(35)25(28)39)14-3-7-16(8-4-14)51-11-2-12-52-17-9-5-15(6-10-17)30(31(42,43)44)46-54-56(49,50)29-26(40)22(36)19(33)23(37)27(29)41/h3-10H,2,11-12H2,1H3/b45-13+,46-30-.
What are the key properties of [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
[(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 856.59 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[4-[(Z)-N-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 58031072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).