sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate

C10H8NNaO3S — CID 139628613

IUPACsodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
SMILESN#CCC=Cc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H9NO3S.Na/c11-8-4-3-6-9-5-1-2-7-10(9)15(12,13)14;/h1-3,5-7H,4H2,(H,12,13,14);/q;+1/p-1
InChIKeyUZFAPIDNIQYMCK-UHFFFAOYSA-M
MW245.24 g/mol
LogP-1.48
Rot. Bonds3

About sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate

sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate (PubChem CID 139628613) has the molecular formula C10H8NNaO3S and a molecular weight of 245.24 g/mol. Its IUPAC name is sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
PubChem CID139628613
Molecular FormulaC10H8NNaO3S
Molecular Weight245.24 g/mol
Exact Mass245.01
IUPAC Namesodium 2-(3-cyanoprop-1-enyl)benzenesulfonate
SMILESN#CCC=Cc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H9NO3S.Na/c11-8-4-3-6-9-5-1-2-7-10(9)15(12,13)14;/h1-3,5-7H,4H2,(H,12,13,14);/q;+1/p-1
InChIKeyUZFAPIDNIQYMCK-UHFFFAOYSA-M
XLogP-1.48
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-sulfanylphenyl)but-3-enenitrile
CID 170799082
4-(2,6-diformylphenyl)but-3-enenitrile
CID 170799962
disodium;2-[(E)-2-[4-(dicyanomethylidene)-6-[(E)-2-(2-sulfonatophenyl)ethenyl]pyran-2-yl]ethenyl]benzenesulfonate
CID 44602789
4-[2-(aminomethyl)phenyl]but-3-enenitrile
CID 170799386
cesium 2-ethenylbenzenesulfonate
CID 87464479
4-[2-(2-hydroxyethyl)phenyl]but-3-enenitrile
CID 170799606
4-(2-ethoxyphenyl)but-3-enenitrile
CID 170799590
4-(2-fluoro-3-methylphenyl)but-3-enenitrile
CID 170799198
sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate
CID 23705416
4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
CID 170799851
sodium;2-[(Z)-2-[4-(dimethylaminodiazenyl)phenyl]ethenyl]benzenesulfonate;dihydrate
CID 157244205
4-(2-bromo-3-pyridinyl)but-3-enenitrile
CID 170800714

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate?
The IUPAC name of sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate (CID 139628613) is sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate.
What is the SMILES notation for sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate?
The canonical SMILES for sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate is N#CCC=Cc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate?
The InChIKey is UZFAPIDNIQYMCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO3S.Na/c11-8-4-3-6-9-5-1-2-7-10(9)15(12,13)14;/h1-3,5-7H,4H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate?
sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate has a molecular weight of 245.24 g/mol, XLogP of -1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-cyanoprop-1-enyl)benzenesulfonate is sourced from PubChem (CID 139628613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).