3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile

C17H16FNO2S — CID 162398354

IUPAC3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
SMILESCc1ccc(S(=O)(=O)CC(CC#N)c2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2S/c1-13-5-7-17(8-6-13)22(20,21)12-15(9-10-19)14-3-2-4-16(18)11-14/h2-8,11,15H,9,12H2,1H3
InChIKeyCOXFFXLEUQOXPE-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds5

About 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile

3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile (PubChem CID 162398354) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
PubChem CID162398354
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Name3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
SMILESCc1ccc(S(=O)(=O)CC(CC#N)c2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2S/c1-13-5-7-17(8-6-13)22(20,21)12-15(9-10-19)14-3-2-4-16(18)11-14/h2-8,11,15H,9,12H2,1H3
InChIKeyCOXFFXLEUQOXPE-UHFFFAOYSA-N
XLogP3.61
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
The IUPAC name of 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile (CID 162398354) is 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile is Cc1ccc(S(=O)(=O)CC(CC#N)c2cccc(F)c2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
The InChIKey is COXFFXLEUQOXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-13-5-7-17(8-6-13)22(20,21)12-15(9-10-19)14-3-2-4-16(18)11-14/h2-8,11,15H,9,12H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile has a molecular weight of 317.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 162398354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).