(4-ethylphenyl)sulfonylformonitrile

C9H9NO2S — CID 117036973

IUPAC(4-ethylphenyl)sulfonylformonitrile
SMILESCCc1ccc(S(=O)(=O)C#N)cc1
InChIInChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)13(11,12)7-10/h3-6H,2H2,1H3
InChIKeyNXRXUSKPLHFEAB-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.50
Rot. Bonds2

About (4-ethylphenyl)sulfonylformonitrile

(4-ethylphenyl)sulfonylformonitrile (PubChem CID 117036973) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is (4-ethylphenyl)sulfonylformonitrile.

Molecular Properties

Compound Name(4-ethylphenyl)sulfonylformonitrile
PubChem CID117036973
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name(4-ethylphenyl)sulfonylformonitrile
SMILESCCc1ccc(S(=O)(=O)C#N)cc1
InChIInChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)13(11,12)7-10/h3-6H,2H2,1H3
InChIKeyNXRXUSKPLHFEAB-UHFFFAOYSA-N
XLogP1.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)sulfonylacetonitrile
CID 7744986
1-ethyl-4-methylsulfonylbenzene
CID 143759723
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997
(4-ethylphenyl)-methyl-methylidene-oxo-λ6-sulfane
CID 58248155
(4-ethylphenyl)-imino-methyl-oxo-λ6-sulfane
CID 147118244
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
4-ethylbenzenesulfonothioamide
CID 154167373
4-cyano-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001878
1,4-diethylbenzene;oxoalumane
CID 174317758
N,4-diethyl-N-methylbenzenesulfonamide
CID 142914245
1-(4-ethylphenyl)sulfonyl-N-methylmethanamine
CID 117036131

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)sulfonylformonitrile?
The IUPAC name of (4-ethylphenyl)sulfonylformonitrile (CID 117036973) is (4-ethylphenyl)sulfonylformonitrile.
What is the SMILES notation for (4-ethylphenyl)sulfonylformonitrile?
The canonical SMILES for (4-ethylphenyl)sulfonylformonitrile is CCc1ccc(S(=O)(=O)C#N)cc1.
What is the InChIKey of (4-ethylphenyl)sulfonylformonitrile?
The InChIKey is NXRXUSKPLHFEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-2-8-3-5-9(6-4-8)13(11,12)7-10/h3-6H,2H2,1H3.
What are the key properties of (4-ethylphenyl)sulfonylformonitrile?
(4-ethylphenyl)sulfonylformonitrile has a molecular weight of 195.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)sulfonylformonitrile is sourced from PubChem (CID 117036973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).