[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C29H40F3NO5S — CID 59801371

IUPAC[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C29H40F3NO5S/c1-10-28(8,9)27(37-34)21-13-11-20(12-14-21)26(29(30,31)32)33-38-39(35,36)25-23(18(4)5)15-22(17(2)3)16-24(25)19(6)7/h11-19,27,34H,10H2,1-9H3/b33-26+
InChIKeyQAFGVBMZWJJYGY-MHTZHOPKSA-N
MW571.70 g/mol
LogP8.70
Rot. Bonds11

About [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 59801371) has the molecular formula C29H40F3NO5S and a molecular weight of 571.70 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID59801371
Molecular FormulaC29H40F3NO5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC Name[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(F)(F)F)cc1
InChIInChI=1S/C29H40F3NO5S/c1-10-28(8,9)27(37-34)21-13-11-20(12-14-21)26(29(30,31)32)33-38-39(35,36)25-23(18(4)5)15-22(17(2)3)16-24(25)19(6)7/h11-19,27,34H,10H2,1-9H3/b33-26+
InChIKeyQAFGVBMZWJJYGY-MHTZHOPKSA-N
XLogP8.70
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 58.70
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 [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(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) is [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CCC(C)(C)C(OO)c1ccc(/C(=N\OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(F)(F)F)cc1.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is QAFGVBMZWJJYGY-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H40F3NO5S/c1-10-28(8,9)27(37-34)21-13-11-20(12-14-21)26(29(30,31)32)33-38-39(35,36)25-23(18(4)5)15-22(17(2)3)16-24(25)19(6)7/h11-19,27,34H,10H2,1-9H3/b33-26+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 571.70 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-[4-(1-hydroperoxy-2,2-dimethylbutyl)phenyl]ethylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 59801371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).