sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate

C17H14NNaO5S — CID 23705416

IUPACsodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate
SMILESCOc1ccc(/C(C#N)=C/c2ccccc2S(=O)(=O)[O-])cc1OC.[Na+]
InChIInChI=1S/C17H15NO5S.Na/c1-22-15-8-7-12(10-16(15)23-2)14(11-18)9-13-5-3-4-6-17(13)24(19,20)21;/h3-10H,1-2H3,(H,19,20,21);/q;+1/p-1/b14-9+;
InChIKeyHFFGNNUJSPAHAQ-KYIGKLDSSA-M
MW367.36 g/mol
LogP-0.32
Rot. Bonds5

About sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate

sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate (PubChem CID 23705416) has the molecular formula C17H14NNaO5S and a molecular weight of 367.36 g/mol. Its IUPAC name is sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate
PubChem CID23705416
Molecular FormulaC17H14NNaO5S
Molecular Weight367.36 g/mol
Exact Mass367.05
IUPAC Namesodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate
SMILESCOc1ccc(/C(C#N)=C/c2ccccc2S(=O)(=O)[O-])cc1OC.[Na+]
InChIInChI=1S/C17H15NO5S.Na/c1-22-15-8-7-12(10-16(15)23-2)14(11-18)9-13-5-3-4-6-17(13)24(19,20)21;/h3-10H,1-2H3,(H,19,20,21);/q;+1/p-1/b14-9+;
InChIKeyHFFGNNUJSPAHAQ-KYIGKLDSSA-M
XLogP-0.32
TPSA99.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate?
The IUPAC name of sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate (CID 23705416) is sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate?
The canonical SMILES for sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate is COc1ccc(/C(C#N)=C/c2ccccc2S(=O)(=O)[O-])cc1OC.[Na+].
What is the InChIKey of sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate?
The InChIKey is HFFGNNUJSPAHAQ-KYIGKLDSSA-M. The full InChI is InChI=1S/C17H15NO5S.Na/c1-22-15-8-7-12(10-16(15)23-2)14(11-18)9-13-5-3-4-6-17(13)24(19,20)21;/h3-10H,1-2H3,(H,19,20,21);/q;+1/p-1/b14-9+;.
What are the key properties of sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate?
sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate has a molecular weight of 367.36 g/mol, XLogP of -0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 23705416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).