benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile

C20H16N2O5S — CID 88616772

IUPACbenzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
SMILESC[n+]1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H11N2O2.C6H6O3S/c1-16-6-4-11(5-7-16)9-12(10-15)14(17)13-3-2-8-18-13;7-10(8,9)6-4-2-1-3-5-6/h2-9H,1H3;1-5H,(H,7,8,9)/q+1;/p-1/b12-9+;
InChIKeyQRUFPADZRPSOGM-NBYYMMLRSA-M
MW396.42 g/mol
LogP2.48
Rot. Bonds4

About benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile

benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile (PubChem CID 88616772) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Namebenzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
PubChem CID88616772
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC Namebenzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
SMILESC[n+]1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H11N2O2.C6H6O3S/c1-16-6-4-11(5-7-16)9-12(10-15)14(17)13-3-2-8-18-13;7-10(8,9)6-4-2-1-3-5-6/h2-9H,1H3;1-5H,(H,7,8,9)/q+1;/p-1/b12-9+;
InChIKeyQRUFPADZRPSOGM-NBYYMMLRSA-M
XLogP2.48
TPSA115.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 42554977
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]phenyl] furan-2-carboxylate
CID 2955588
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518
(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile
CID 9335802

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
The IUPAC name of benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile (CID 88616772) is benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile.
What is the SMILES notation for benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
The canonical SMILES for benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile is C[n+]1ccc(/C=C(\C#N)C(=O)c2ccco2)cc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
The InChIKey is QRUFPADZRPSOGM-NBYYMMLRSA-M. The full InChI is InChI=1S/C14H11N2O2.C6H6O3S/c1-16-6-4-11(5-7-16)9-12(10-15)14(17)13-3-2-8-18-13;7-10(8,9)6-4-2-1-3-5-6/h2-9H,1H3;1-5H,(H,7,8,9)/q+1;/p-1/b12-9+;.
What are the key properties of benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile?
benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile has a molecular weight of 396.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile is sourced from PubChem (CID 88616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).