(E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile

C21H21F2NO3S — CID 22000566

IUPAC(E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
SMILESCC(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2F)cc(C(C)C)c1O
InChIInChI=1S/C21H21F2NO3S/c1-12(2)17-8-14(9-18(13(3)4)21(17)25)7-16(11-24)28(26,27)20-6-5-15(22)10-19(20)23/h5-10,12-13,25H,1-4H3/b16-7+
InChIKeyGKBMPVWFANPPSX-FRKPEAEDSA-N
MW405.47 g/mol
LogP5.26
Rot. Bonds5

About (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile

(E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 22000566) has the molecular formula C21H21F2NO3S and a molecular weight of 405.47 g/mol. Its IUPAC name is (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
PubChem CID22000566
Molecular FormulaC21H21F2NO3S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
SMILESCC(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2F)cc(C(C)C)c1O
InChIInChI=1S/C21H21F2NO3S/c1-12(2)17-8-14(9-18(13(3)4)21(17)25)7-16(11-24)28(26,27)20-6-5-15(22)10-19(20)23/h5-10,12-13,25H,1-4H3/b16-7+
InChIKeyGKBMPVWFANPPSX-FRKPEAEDSA-N
XLogP5.26
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.26
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)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile (CID 22000566) is (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile is CC(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccc(F)cc2F)cc(C(C)C)c1O.
What is the InChIKey of (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The InChIKey is GKBMPVWFANPPSX-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H21F2NO3S/c1-12(2)17-8-14(9-18(13(3)4)21(17)25)7-16(11-24)28(26,27)20-6-5-15(22)10-19(20)23/h5-10,12-13,25H,1-4H3/b16-7+.
What are the key properties of (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
(E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 405.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,4-difluorophenyl)sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 22000566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).