3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile

C14H10ClNO2S — CID 2819005

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClNO2S/c15-13-4-6-14(7-5-13)19(17,18)10-12-3-1-2-11(8-12)9-16/h1-8H,10H2
InChIKeyPJCMFHWXOUCULA-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.19
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile

3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile (PubChem CID 2819005) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile
PubChem CID2819005
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClNO2S/c15-13-4-6-14(7-5-13)19(17,18)10-12-3-1-2-11(8-12)9-16/h1-8H,10H2
InChIKeyPJCMFHWXOUCULA-UHFFFAOYSA-N
XLogP3.19
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile (CID 2819005) is 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is PJCMFHWXOUCULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c15-13-4-6-14(7-5-13)19(17,18)10-12-3-1-2-11(8-12)9-16/h1-8H,10H2.
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile?
3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 291.76 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 2819005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).