[1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate

C19H18F5NO5S — CID 72565728

IUPAC[1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCC(C)C(OO)c1ccc(C(C)=NOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C19H18F5NO5S/c1-4-9(2)18(29-26)12-7-5-11(6-8-12)10(3)25-30-31(27,28)19-16(23)14(21)13(20)15(22)17(19)24/h5-9,18,26H,4H2,1-3H3
InChIKeyLUNXQYTWOXVAAV-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.09
Rot. Bonds8

About [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate

[1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 72565728) has the molecular formula C19H18F5NO5S and a molecular weight of 467.41 g/mol. Its IUPAC name is [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID72565728
Molecular FormulaC19H18F5NO5S
Molecular Weight467.41 g/mol
Exact Mass467.08
IUPAC Name[1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESCCC(C)C(OO)c1ccc(C(C)=NOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C19H18F5NO5S/c1-4-9(2)18(29-26)12-7-5-11(6-8-12)10(3)25-30-31(27,28)19-16(23)14(21)13(20)15(22)17(19)24/h5-9,18,26H,4H2,1-3H3
InChIKeyLUNXQYTWOXVAAV-UHFFFAOYSA-N
XLogP5.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 59801368
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801370
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 59801371
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801377
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801382
[(Z)-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801391
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
CID 59801392
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801400
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59801402
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 2,4,6-trimethylbenzenesulfonate
CID 59801404
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylidene]amino] 3,5-bis(trifluoromethyl)benzenesulfonate
CID 59801409
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] cyclohexanesulfonate
CID 59801413

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 72565728) is [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate is CCC(C)C(OO)c1ccc(C(C)=NOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is LUNXQYTWOXVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO5S/c1-4-9(2)18(29-26)12-7-5-11(6-8-12)10(3)25-30-31(27,28)19-16(23)14(21)13(20)15(22)17(19)24/h5-9,18,26H,4H2,1-3H3.
What are the key properties of [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate?
[1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 467.41 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 72565728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).