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

C17H16FNO2S — CID 162398353

IUPAC3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
SMILESCc1ccc(S(=O)(=O)CC(CC#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO2S/c1-13-2-8-17(9-3-13)22(20,21)12-15(10-11-19)14-4-6-16(18)7-5-14/h2-9,15H,10,12H2,1H3
InChIKeyAQFJEGWPNIMIRL-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds5

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

3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile (PubChem CID 162398353) has the molecular formula C17H16FNO2S and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
PubChem CID162398353
Molecular FormulaC17H16FNO2S
Molecular Weight317.39 g/mol
Exact Mass317.09
IUPAC Name3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile
SMILESCc1ccc(S(=O)(=O)CC(CC#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO2S/c1-13-2-8-17(9-3-13)22(20,21)12-15(10-11-19)14-4-6-16(18)7-5-14/h2-9,15H,10,12H2,1H3
InChIKeyAQFJEGWPNIMIRL-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-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
The IUPAC name of 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile (CID 162398353) is 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile is Cc1ccc(S(=O)(=O)CC(CC#N)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
The InChIKey is AQFJEGWPNIMIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S/c1-13-2-8-17(9-3-13)22(20,21)12-15(10-11-19)14-4-6-16(18)7-5-14/h2-9,15H,10,12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile?
3-(4-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-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylbutanenitrile is sourced from PubChem (CID 162398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).