4-ethenylsulfonyl-3-nitrobenzonitrile

C9H6N2O4S — CID 43517327

IUPAC4-ethenylsulfonyl-3-nitrobenzonitrile
SMILESC=CS(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4S/c1-2-16(14,15)9-4-3-7(6-10)5-8(9)11(12)13/h2-5H,1H2
InChIKeyBLLKRSDSWQQKHH-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.38
Rot. Bonds3

About 4-ethenylsulfonyl-3-nitrobenzonitrile

4-ethenylsulfonyl-3-nitrobenzonitrile (PubChem CID 43517327) has the molecular formula C9H6N2O4S and a molecular weight of 238.22 g/mol. Its IUPAC name is 4-ethenylsulfonyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-ethenylsulfonyl-3-nitrobenzonitrile
PubChem CID43517327
Molecular FormulaC9H6N2O4S
Molecular Weight238.22 g/mol
Exact Mass238.00
IUPAC Name4-ethenylsulfonyl-3-nitrobenzonitrile
SMILESC=CS(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4S/c1-2-16(14,15)9-4-3-7(6-10)5-8(9)11(12)13/h2-5H,1H2
InChIKeyBLLKRSDSWQQKHH-UHFFFAOYSA-N
XLogP1.38
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Nitro-2-tosylbenzene
CID 363133
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
(4-Methylphenyl)[2-nitro-4-(trifluoromethyl)phenyl]dioxo-lambda~6~-sulfane
CID 2819983
2-Nitrophenyl benzyl sulfone
CID 370022
Hydroxy(2-(phenylsulfonyl)-5-(trifluoromethyl)phenyl)azane oxide
CID 236551
4-Methylsulfonyl-3-nitrobenzotrifluoride
CID 1802010
Thiocyanic acid, 4-methyl-2-nitrophenyl ester
CID 117078
2,6-Dinitro-4-methylphenyl phenyl sulfone
CID 371684
2-Nitro-4-methylphenyl 4-methylphenyl sulfone
CID 371686
3-Nitrotoluene-4-sulfonic acid
CID 2762516
1-[(E)-2-(benzenesulfonyl)ethenyl]-3-nitrobenzene
CID 5382425

Frequently Asked Questions

What is the IUPAC name of 4-ethenylsulfonyl-3-nitrobenzonitrile?
The IUPAC name of 4-ethenylsulfonyl-3-nitrobenzonitrile (CID 43517327) is 4-ethenylsulfonyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-ethenylsulfonyl-3-nitrobenzonitrile?
The canonical SMILES for 4-ethenylsulfonyl-3-nitrobenzonitrile is C=CS(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethenylsulfonyl-3-nitrobenzonitrile?
The InChIKey is BLLKRSDSWQQKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4S/c1-2-16(14,15)9-4-3-7(6-10)5-8(9)11(12)13/h2-5H,1H2.
What are the key properties of 4-ethenylsulfonyl-3-nitrobenzonitrile?
4-ethenylsulfonyl-3-nitrobenzonitrile has a molecular weight of 238.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylsulfonyl-3-nitrobenzonitrile is sourced from PubChem (CID 43517327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).