4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile

C16H14FNO4S — CID 3288972

IUPAC4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO4S/c17-13-3-7-16(8-4-13)23(20,21)11-14(19)10-22-15-5-1-12(9-18)2-6-15/h1-8,14,19H,10-11H2
InChIKeyJKQHTLDUDKABIN-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.91
Rot. Bonds6

About 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile

4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile (PubChem CID 3288972) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile
PubChem CID3288972
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H14FNO4S/c17-13-3-7-16(8-4-13)23(20,21)11-14(19)10-22-15-5-1-12(9-18)2-6-15/h1-8,14,19H,10-11H2
InChIKeyJKQHTLDUDKABIN-UHFFFAOYSA-N
XLogP1.91
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile (CID 3288972) is 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile?
The InChIKey is JKQHTLDUDKABIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-13-3-7-16(8-4-13)23(20,21)11-14(19)10-22-15-5-1-12(9-18)2-6-15/h1-8,14,19H,10-11H2.
What are the key properties of 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile?
4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile has a molecular weight of 335.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)sulfonyl-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 3288972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).