4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate

C16H11N2O5S- — CID 7971724

IUPAC4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12N2O5S/c1-11-2-5-13(6-3-11)24(22,23)14(10-17)8-12-4-7-16(19)15(9-12)18(20)21/h2-9,19H,1H3/p-1/b14-8+
InChIKeyYFFMSPUNJOJEMA-RIYZIHGNSA-M
MW343.34 g/mol
LogP2.32
Rot. Bonds4

About 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate

4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate (PubChem CID 7971724) has the molecular formula C16H11N2O5S- and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
PubChem CID7971724
Molecular FormulaC16H11N2O5S-
Molecular Weight343.34 g/mol
Exact Mass343.04
IUPAC Name4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H12N2O5S/c1-11-2-5-13(6-3-11)24(22,23)14(10-17)8-12-4-7-16(19)15(9-12)18(20)21/h2-9,19H,1H3/p-1/b14-8+
InChIKeyYFFMSPUNJOJEMA-RIYZIHGNSA-M
XLogP2.32
TPSA124.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-bromophenyl)sulfonyl-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336853
(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 6144394
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
3-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
3-[4-[(3,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4193786
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 1186507
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate (CID 7971724) is 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate is Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate?
The InChIKey is YFFMSPUNJOJEMA-RIYZIHGNSA-M. The full InChI is InChI=1S/C16H12N2O5S/c1-11-2-5-13(6-3-11)24(22,23)14(10-17)8-12-4-7-16(19)15(9-12)18(20)21/h2-9,19H,1H3/p-1/b14-8+.
What are the key properties of 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate?
4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate has a molecular weight of 343.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate is sourced from PubChem (CID 7971724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).