(4-tert-butylphenyl)sulfonylformonitrile

C11H13NO2S — CID 117036997

IUPAC(4-tert-butylphenyl)sulfonylformonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)C#N)cc1
InChIInChI=1S/C11H13NO2S/c1-11(2,3)9-4-6-10(7-5-9)15(13,14)8-12/h4-7H,1-3H3
InChIKeyNOIKNQRNAFZMHI-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.24
Rot. Bonds1

About (4-tert-butylphenyl)sulfonylformonitrile

(4-tert-butylphenyl)sulfonylformonitrile (PubChem CID 117036997) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is (4-tert-butylphenyl)sulfonylformonitrile.

Molecular Properties

Compound Name(4-tert-butylphenyl)sulfonylformonitrile
PubChem CID117036997
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name(4-tert-butylphenyl)sulfonylformonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)C#N)cc1
InChIInChI=1S/C11H13NO2S/c1-11(2,3)9-4-6-10(7-5-9)15(13,14)8-12/h4-7H,1-3H3
InChIKeyNOIKNQRNAFZMHI-UHFFFAOYSA-N
XLogP2.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.24
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

[4-(trifluoromethyl)phenyl]sulfonylformonitrile
CID 105495691
(Z)-3-(4-tert-butylphenyl)sulfonylprop-2-enenitrile
CID 6603741
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-tert-butyl-4-(2-phenylethynylsulfonyl)benzene
CID 163212956
bromo-tris(4-tert-butylphenyl)-λ4-sulfane
CID 140508854
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
p-t-Butylbenzenesulfonamide potassium
CID 66748434
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylbenzenesulfonate)
CID 157264437
4-(2-cyanopropan-2-yl)benzenesulfonyl chloride
CID 72942871
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)sulfonylformonitrile?
The IUPAC name of (4-tert-butylphenyl)sulfonylformonitrile (CID 117036997) is (4-tert-butylphenyl)sulfonylformonitrile.
What is the SMILES notation for (4-tert-butylphenyl)sulfonylformonitrile?
The canonical SMILES for (4-tert-butylphenyl)sulfonylformonitrile is CC(C)(C)c1ccc(S(=O)(=O)C#N)cc1.
What is the InChIKey of (4-tert-butylphenyl)sulfonylformonitrile?
The InChIKey is NOIKNQRNAFZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-11(2,3)9-4-6-10(7-5-9)15(13,14)8-12/h4-7H,1-3H3.
What are the key properties of (4-tert-butylphenyl)sulfonylformonitrile?
(4-tert-butylphenyl)sulfonylformonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)sulfonylformonitrile is sourced from PubChem (CID 117036997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).