sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate

C8H7NaO3S — CID 174415608

IUPACsodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate
SMILESC=CS(=O)(=O)[O-].[Na+].c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H4O3S.Na/c1-2-6-4-3-5(1)6;1-2-6(3,4)5;/h1-4H;2H,1H2,(H,3,4,5);/q;;+1/p-1
InChIKeyQFOAFLPQABGWPI-UHFFFAOYSA-M
MW206.20 g/mol
LogP-1.65
Rot. Bonds1

About sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate

sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate (PubChem CID 174415608) has the molecular formula C8H7NaO3S and a molecular weight of 206.20 g/mol. Its IUPAC name is sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate.

Molecular Properties

Compound Namesodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate
PubChem CID174415608
Molecular FormulaC8H7NaO3S
Molecular Weight206.20 g/mol
Exact Mass206.00
IUPAC Namesodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate
SMILESC=CS(=O)(=O)[O-].[Na+].c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H4O3S.Na/c1-2-6-4-3-5(1)6;1-2-6(3,4)5;/h1-4H;2H,1H2,(H,3,4,5);/q;;+1/p-1
InChIKeyQFOAFLPQABGWPI-UHFFFAOYSA-M
XLogP-1.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium benzylsulfonate
CID 23668604
(E)-2-phenylethene-1-sulfonyl chloride
CID 5369377
2-Phenylethenesulfonyl chloride
CID 107500
Sodium styrenesulfonate
CID 53627496
potassium (E)-2-phenylethenesulfonate
CID 23695205
sodium (E)-2-phenylethene-1-sulfinate
CID 23680249
Potassium styrenesulfonate
CID 74087696
2-Phenylethenesulfinate
CID 85437187
Sodium 2-phenylethylene-1-sulphonate
CID 23678061
Bicyclo[2.2.0]hexa-1,3,5-triene;trifluoromethyl methanesulfonate
CID 88729035
(E)-2-phenylethenesulfonate
CID 1549264
2-Phenylethenesulfonate
CID 3613813

Frequently Asked Questions

What is the IUPAC name of sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate?
The IUPAC name of sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate (CID 174415608) is sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate.
What is the SMILES notation for sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate?
The canonical SMILES for sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate is C=CS(=O)(=O)[O-].[Na+].c1cc2ccc1-2.
What is the InChIKey of sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate?
The InChIKey is QFOAFLPQABGWPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4.C2H4O3S.Na/c1-2-6-4-3-5(1)6;1-2-6(3,4)5;/h1-4H;2H,1H2,(H,3,4,5);/q;;+1/p-1.
What are the key properties of sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate?
sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate has a molecular weight of 206.20 g/mol, XLogP of -1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bicyclo[2.2.0]hexa-1,3,5-triene;ethenesulfonate is sourced from PubChem (CID 174415608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).