sodium 2-ethenylbenzenesulfonate

C8H7NaO3S — CID 23678578

IUPACsodium 2-ethenylbenzenesulfonate
SMILESC=Cc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O3S.Na/c1-2-7-5-3-4-6-8(7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1
InChIKeyXESUCHPMWXMNRV-UHFFFAOYSA-M
MW206.20 g/mol
LogP-1.76
Rot. Bonds2

About sodium 2-ethenylbenzenesulfonate

sodium 2-ethenylbenzenesulfonate (PubChem CID 23678578) has the molecular formula C8H7NaO3S and a molecular weight of 206.20 g/mol. Its IUPAC name is sodium 2-ethenylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-ethenylbenzenesulfonate
PubChem CID23678578
Molecular FormulaC8H7NaO3S
Molecular Weight206.20 g/mol
Exact Mass206.00
IUPAC Namesodium 2-ethenylbenzenesulfonate
SMILESC=Cc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H8O3S.Na/c1-2-7-5-3-4-6-8(7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1
InChIKeyXESUCHPMWXMNRV-UHFFFAOYSA-M
XLogP-1.76
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-ethenylbenzenesulfonate?
The IUPAC name of sodium 2-ethenylbenzenesulfonate (CID 23678578) is sodium 2-ethenylbenzenesulfonate.
What is the SMILES notation for sodium 2-ethenylbenzenesulfonate?
The canonical SMILES for sodium 2-ethenylbenzenesulfonate is C=Cc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethenylbenzenesulfonate?
The InChIKey is XESUCHPMWXMNRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.Na/c1-2-7-5-3-4-6-8(7)12(9,10)11;/h2-6H,1H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-ethenylbenzenesulfonate?
sodium 2-ethenylbenzenesulfonate has a molecular weight of 206.20 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethenylbenzenesulfonate is sourced from PubChem (CID 23678578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).