(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile

C19H17F2NO3S — CID 22000563

IUPAC(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C19H17F2NO3S/c1-19(2,3)15-9-12(4-6-17(15)23)8-14(11-22)26(24,25)18-7-5-13(20)10-16(18)21/h4-10,23H,1-3H3/b14-8+
InChIKeyMSRJQZAXHOTMDY-RIYZIHGNSA-N
MW377.41 g/mol
LogP4.31
Rot. Bonds3

About (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile

(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 22000563) has the molecular formula C19H17F2NO3S and a molecular weight of 377.41 g/mol. Its IUPAC name is (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile
PubChem CID22000563
Molecular FormulaC19H17F2NO3S
Molecular Weight377.41 g/mol
Exact Mass377.09
IUPAC Name(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C19H17F2NO3S/c1-19(2,3)15-9-12(4-6-17(15)23)8-14(11-22)26(24,25)18-7-5-13(20)10-16(18)21/h4-10,23H,1-3H3/b14-8+
InChIKeyMSRJQZAXHOTMDY-RIYZIHGNSA-N
XLogP4.31
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.31
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-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile (CID 22000563) is (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2F)ccc1O.
What is the InChIKey of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is MSRJQZAXHOTMDY-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H17F2NO3S/c1-19(2,3)15-9-12(4-6-17(15)23)8-14(11-22)26(24,25)18-7-5-13(20)10-16(18)21/h4-10,23H,1-3H3/b14-8+.
What are the key properties of (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile?
(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 377.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-(2,4-difluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 22000563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).