[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate

C21H21F6NO5S — CID 59801400

IUPAC[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCC(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F6NO5S/c1-4-12(2)19(32-29)15-7-5-14(6-8-15)13(3)28-33-34(30,31)18-10-16(20(22,23)24)9-17(11-18)21(25,26)27/h5-12,19,29H,4H2,1-3H3/b28-13-
InChIKeyQLWGNEDDPMSEOM-QDTIIGTASA-N
MW513.46 g/mol
LogP6.43
Rot. Bonds8

About [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate

[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 59801400) has the molecular formula C21H21F6NO5S and a molecular weight of 513.46 g/mol. Its IUPAC name is [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID59801400
Molecular FormulaC21H21F6NO5S
Molecular Weight513.46 g/mol
Exact Mass513.10
IUPAC Name[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESCCC(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F6NO5S/c1-4-12(2)19(32-29)15-7-5-14(6-8-15)13(3)28-33-34(30,31)18-10-16(20(22,23)24)9-17(11-18)21(25,26)27/h5-12,19,29H,4H2,1-3H3/b28-13-
InChIKeyQLWGNEDDPMSEOM-QDTIIGTASA-N
XLogP6.43
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 59801400) is [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate is CCC(C)C(OO)c1ccc(/C(C)=N\OS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is QLWGNEDDPMSEOM-QDTIIGTASA-N. The full InChI is InChI=1S/C21H21F6NO5S/c1-4-12(2)19(32-29)15-7-5-14(6-8-15)13(3)28-33-34(30,31)18-10-16(20(22,23)24)9-17(11-18)21(25,26)27/h5-12,19,29H,4H2,1-3H3/b28-13-.
What are the key properties of [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate?
[(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 513.46 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-(1-hydroperoxy-2-methylbutyl)phenyl]ethylideneamino] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 59801400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).