2-(4-chloro-3-methylphenyl)sulfonylacetonitrile

C9H8ClNO2S — CID 28753060

IUPAC2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
SMILESCc1cc(S(=O)(=O)CC#N)ccc1Cl
InChIInChI=1S/C9H8ClNO2S/c1-7-6-8(2-3-9(7)10)14(12,13)5-4-11/h2-3,6H,5H2,1H3
InChIKeyYNTOPBWEBFVZFZ-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.95
Rot. Bonds2

About 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile

2-(4-chloro-3-methylphenyl)sulfonylacetonitrile (PubChem CID 28753060) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
PubChem CID28753060
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-(4-chloro-3-methylphenyl)sulfonylacetonitrile
SMILESCc1cc(S(=O)(=O)CC#N)ccc1Cl
InChIInChI=1S/C9H8ClNO2S/c1-7-6-8(2-3-9(7)10)14(12,13)5-4-11/h2-3,6H,5H2,1H3
InChIKeyYNTOPBWEBFVZFZ-UHFFFAOYSA-N
XLogP1.95
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
CID 117036669
4-chloro-N-(cyanomethyl)-3-methylbenzenesulfonamide
CID 82294521
2-(4-chloro-3-methylphenyl)sulfonylacetic acid
CID 12678153
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
3-(4-chloro-3-methylphenyl)sulfonyl-N-methylpropan-1-amine
CID 117036247
4-chloro-N,3-dimethylbenzenesulfonamide
CID 50876568
2-(4-ethylphenyl)sulfonylacetonitrile
CID 7744986
4-chloro-3-methylbenzenesulfonohydrazide
CID 82079936
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688
2-(2,6-dichlorophenyl)sulfonylacetonitrile
CID 610700
2-chloro-4-ethylsulfonyl-1-methylbenzene
CID 21187106
1-(4-chloro-3-methylphenyl)sulfonylethanamine
CID 117036191

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile (CID 28753060) is 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile is Cc1cc(S(=O)(=O)CC#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile?
The InChIKey is YNTOPBWEBFVZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-7-6-8(2-3-9(7)10)14(12,13)5-4-11/h2-3,6H,5H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile?
2-(4-chloro-3-methylphenyl)sulfonylacetonitrile has a molecular weight of 229.69 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)sulfonylacetonitrile is sourced from PubChem (CID 28753060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).