2-[(4-chlorophenyl)methylsulfonyl]acetonitrile

C9H8ClNO2S — CID 2778425

IUPAC2-[(4-chlorophenyl)methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2
InChIKeyFEOYOHMXFJDACL-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.78
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile

2-[(4-chlorophenyl)methylsulfonyl]acetonitrile (PubChem CID 2778425) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]acetonitrile
PubChem CID2778425
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2
InChIKeyFEOYOHMXFJDACL-UHFFFAOYSA-N
XLogP1.78
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile (CID 2778425) is 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile is N#CCS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile?
The InChIKey is FEOYOHMXFJDACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile?
2-[(4-chlorophenyl)methylsulfonyl]acetonitrile has a molecular weight of 229.69 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]acetonitrile is sourced from PubChem (CID 2778425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).