4-(4-fluorophenyl)sulfonylbenzonitrile

C13H8FNO2S — CID 21200851

IUPAC4-(4-fluorophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C13H8FNO2S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyBOHOLRBQJBATTM-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.53
Rot. Bonds2

About 4-(4-fluorophenyl)sulfonylbenzonitrile

4-(4-fluorophenyl)sulfonylbenzonitrile (PubChem CID 21200851) has the molecular formula C13H8FNO2S and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonylbenzonitrile
PubChem CID21200851
Molecular FormulaC13H8FNO2S
Molecular Weight261.28 g/mol
Exact Mass261.03
IUPAC Name4-(4-fluorophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C13H8FNO2S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyBOHOLRBQJBATTM-UHFFFAOYSA-N
XLogP2.53
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 79591983
tris(4-cyanobenzenesulfonic acid);tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 173148126
4-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544726
N-(2-bromo-4-fluorophenyl)-4-cyanobenzenesulfonamide
CID 3852570
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
azane;benzene-1,4-dicarbonitrile
CID 174336566
1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
CID 70397895
4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100662331
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
4-[(E)-1-[(E)-1-(4-cyanophenyl)-3-(4-fluorophenyl)prop-2-enyl]sulfonyl-3-(4-fluorophenyl)prop-2-enyl]benzonitrile
CID 87211067
4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile
CID 175631840

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-fluorophenyl)sulfonylbenzonitrile (CID 21200851) is 4-(4-fluorophenyl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-fluorophenyl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonylbenzonitrile?
The InChIKey is BOHOLRBQJBATTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO2S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-8H.
What are the key properties of 4-(4-fluorophenyl)sulfonylbenzonitrile?
4-(4-fluorophenyl)sulfonylbenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonylbenzonitrile is sourced from PubChem (CID 21200851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).