2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile

C9H7ClFNO2S — CID 588752

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C9H7ClFNO2S/c10-8-2-1-3-9(11)7(8)6-15(13,14)5-4-12/h1-3H,5-6H2
InChIKeyIAJYBGFTLHJFFC-UHFFFAOYSA-N
MW247.68 g/mol
LogP1.92
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile

2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile (PubChem CID 588752) has the molecular formula C9H7ClFNO2S and a molecular weight of 247.68 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile
PubChem CID588752
Molecular FormulaC9H7ClFNO2S
Molecular Weight247.68 g/mol
Exact Mass246.99
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C9H7ClFNO2S/c10-8-2-1-3-9(11)7(8)6-15(13,14)5-4-12/h1-3H,5-6H2
InChIKeyIAJYBGFTLHJFFC-UHFFFAOYSA-N
XLogP1.92
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile (CID 588752) is 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile is N#CCS(=O)(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile?
The InChIKey is IAJYBGFTLHJFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2S/c10-8-2-1-3-9(11)7(8)6-15(13,14)5-4-12/h1-3H,5-6H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile?
2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile has a molecular weight of 247.68 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfonyl]acetonitrile is sourced from PubChem (CID 588752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).