4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile

C19H20FNO2S — CID 154714009

IUPAC4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20FNO2S/c1-19(2,3)16-8-10-17(11-9-16)24(22,23)13-18(20)15-6-4-14(12-21)5-7-15/h4-11,18H,13H2,1-3H3
InChIKeyZMMKILPSFYWIGT-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.34
Rot. Bonds4

About 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile

4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile (PubChem CID 154714009) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile
PubChem CID154714009
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H20FNO2S/c1-19(2,3)16-8-10-17(11-9-16)24(22,23)13-18(20)15-6-4-14(12-21)5-7-15/h4-11,18H,13H2,1-3H3
InChIKeyZMMKILPSFYWIGT-UHFFFAOYSA-N
XLogP4.34
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile?
The IUPAC name of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile (CID 154714009) is 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile is CC(C)(C)c1ccc(S(=O)(=O)CC(F)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile?
The InChIKey is ZMMKILPSFYWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-19(2,3)16-8-10-17(11-9-16)24(22,23)13-18(20)15-6-4-14(12-21)5-7-15/h4-11,18H,13H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile?
4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile has a molecular weight of 345.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)sulfonyl-1-fluoroethyl]benzonitrile is sourced from PubChem (CID 154714009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).