[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate

C17H12N2O4S — CID 50871486

IUPAC[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C=C(C#N)C#N)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H12N2O4S/c1-22-17-10-13(9-14(11-18)12-19)7-8-16(17)23-24(20,21)15-5-3-2-4-6-15/h2-10H,1H3
InChIKeyNSDAPYXSRVWCBM-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.89
Rot. Bonds5

About [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate

[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate (PubChem CID 50871486) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
PubChem CID50871486
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C=C(C#N)C#N)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H12N2O4S/c1-22-17-10-13(9-14(11-18)12-19)7-8-16(17)23-24(20,21)15-5-3-2-4-6-15/h2-10H,1H3
InChIKeyNSDAPYXSRVWCBM-UHFFFAOYSA-N
XLogP2.89
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] benzenesulfonate
CID 22899744
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 50871637
[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
CID 126079135
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126078511
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 6255411
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2267364
(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
[5-[(E)-(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 6872865

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate (CID 50871486) is [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate is COc1cc(C=C(C#N)C#N)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate?
The InChIKey is NSDAPYXSRVWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-22-17-10-13(9-14(11-18)12-19)7-8-16(17)23-24(20,21)15-5-3-2-4-6-15/h2-10H,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate?
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate has a molecular weight of 340.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 50871486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).