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

C21H31NO3S — CID 68900701

IUPAC2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
SMILESCCCCCCS(=O)(=O)C(C#N)=Cc1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C21H31NO3S/c1-6-7-8-9-10-26(24,25)18(14-22)11-17-12-19(15(2)3)21(23)20(13-17)16(4)5/h11-13,15-16,23H,6-10H2,1-5H3
InChIKeyIPVUMXPWTTXWGB-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.50
Rot. Bonds9

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

2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile (PubChem CID 68900701) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
PubChem CID68900701
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
SMILESCCCCCCS(=O)(=O)C(C#N)=Cc1cc(C(C)C)c(O)c(C(C)C)c1
InChIInChI=1S/C21H31NO3S/c1-6-7-8-9-10-26(24,25)18(14-22)11-17-12-19(15(2)3)21(23)20(13-17)16(4)5/h11-13,15-16,23H,6-10H2,1-5H3
InChIKeyIPVUMXPWTTXWGB-UHFFFAOYSA-N
XLogP5.50
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(E)-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenyl]sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 10186353
4-(decyliminomethyl)-2,6-di(propan-2-yl)phenol
CID 162108034
(E)-2-(3,4-dihydroxybenzoyl)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 11853153
2-cyano-N-[(Z)-[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylideneamino]acetamide
CID 137173877
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054
2-[2-cyano-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 69417614
1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
CID 58626423
potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate
CID 23692757
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
CID 11315592
4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595

Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile (CID 68900701) is 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile is CCCCCCS(=O)(=O)C(C#N)=Cc1cc(C(C)C)c(O)c(C(C)C)c1.
What is the InChIKey of 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
The InChIKey is IPVUMXPWTTXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-6-7-8-9-10-26(24,25)18(14-22)11-17-12-19(15(2)3)21(23)20(13-17)16(4)5/h11-13,15-16,23H,6-10H2,1-5H3.
What are the key properties of 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile?
2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile has a molecular weight of 377.55 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 68900701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).