(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile

C25H28F3NO3S — CID 22000601

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H28F3NO3S/c1-23(2,3)20-12-17(13-21(22(20)30)24(4,5)6)11-19(14-29)33(31,32)15-16-8-7-9-18(10-16)25(26,27)28/h7-13,30H,15H2,1-6H3/b19-11+
InChIKeyUPBYPCDOQGBYIZ-YBFXNURJSA-N
MW479.56 g/mol
LogP6.49
Rot. Bonds4

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile (PubChem CID 22000601) has the molecular formula C25H28F3NO3S and a molecular weight of 479.56 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
PubChem CID22000601
Molecular FormulaC25H28F3NO3S
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H28F3NO3S/c1-23(2,3)20-12-17(13-21(22(20)30)24(4,5)6)11-19(14-29)33(31,32)15-16-8-7-9-18(10-16)25(26,27)28/h7-13,30H,15H2,1-6H3/b19-11+
InChIKeyUPBYPCDOQGBYIZ-YBFXNURJSA-N
XLogP6.49
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile (CID 22000601) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The InChIKey is UPBYPCDOQGBYIZ-YBFXNURJSA-N. The full InChI is InChI=1S/C25H28F3NO3S/c1-23(2,3)20-12-17(13-21(22(20)30)24(4,5)6)11-19(14-29)33(31,32)15-16-8-7-9-18(10-16)25(26,27)28/h7-13,30H,15H2,1-6H3/b19-11+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile has a molecular weight of 479.56 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 22000601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).