3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile

C15H11ClFNO2S — CID 64691013

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO2S/c16-13-10-12(6-7-14(13)17)21(19,20)15(8-9-18)11-4-2-1-3-5-11/h1-7,10,15H,8H2
InChIKeyCFCXLSIIVLIYET-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.91
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile

3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile (PubChem CID 64691013) has the molecular formula C15H11ClFNO2S and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile
PubChem CID64691013
Molecular FormulaC15H11ClFNO2S
Molecular Weight323.78 g/mol
Exact Mass323.02
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile
SMILESN#CCC(c1ccccc1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO2S/c16-13-10-12(6-7-14(13)17)21(19,20)15(8-9-18)11-4-2-1-3-5-11/h1-7,10,15H,8H2
InChIKeyCFCXLSIIVLIYET-UHFFFAOYSA-N
XLogP3.91
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile (CID 64691013) is 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile is N#CCC(c1ccccc1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile?
The InChIKey is CFCXLSIIVLIYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO2S/c16-13-10-12(6-7-14(13)17)21(19,20)15(8-9-18)11-4-2-1-3-5-11/h1-7,10,15H,8H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile?
3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile has a molecular weight of 323.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-3-phenylpropanenitrile is sourced from PubChem (CID 64691013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).