(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile

C19H16F3NO3S — CID 22000582

IUPAC(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C19H16F3NO3S/c1-12-6-15(7-13(2)18(12)24)9-17(10-23)27(25,26)11-14-4-3-5-16(8-14)19(20,21)22/h3-9,24H,11H2,1-2H3/b17-9+
InChIKeyBWWCOAUMHJLUDX-RQZCQDPDSA-N
MW395.40 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile (PubChem CID 22000582) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
PubChem CID22000582
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C19H16F3NO3S/c1-12-6-15(7-13(2)18(12)24)9-17(10-23)27(25,26)11-14-4-3-5-16(8-14)19(20,21)22/h3-9,24H,11H2,1-2H3/b17-9+
InChIKeyBWWCOAUMHJLUDX-RQZCQDPDSA-N
XLogP4.51
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.51
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-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile (CID 22000582) is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)cc(C)c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
The InChIKey is BWWCOAUMHJLUDX-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-12-6-15(7-13(2)18(12)24)9-17(10-23)27(25,26)11-14-4-3-5-16(8-14)19(20,21)22/h3-9,24H,11H2,1-2H3/b17-9+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile?
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile has a molecular weight of 395.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 22000582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).