sodium 4-ethenylthiophene-2-sulfonate

C6H5NaO3S2 — CID 174997434

IUPACsodium 4-ethenylthiophene-2-sulfonate
SMILESC=Cc1csc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6O3S2.Na/c1-2-5-3-6(10-4-5)11(7,8)9;/h2-4H,1H2,(H,7,8,9);/q;+1/p-1
InChIKeyMSWJAZWSCQNZER-UHFFFAOYSA-M
MW212.23 g/mol
LogP-1.70
Rot. Bonds2

About sodium 4-ethenylthiophene-2-sulfonate

sodium 4-ethenylthiophene-2-sulfonate (PubChem CID 174997434) has the molecular formula C6H5NaO3S2 and a molecular weight of 212.23 g/mol. Its IUPAC name is sodium 4-ethenylthiophene-2-sulfonate.

Molecular Properties

Compound Namesodium 4-ethenylthiophene-2-sulfonate
PubChem CID174997434
Molecular FormulaC6H5NaO3S2
Molecular Weight212.23 g/mol
Exact Mass211.96
IUPAC Namesodium 4-ethenylthiophene-2-sulfonate
SMILESC=Cc1csc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6O3S2.Na/c1-2-5-3-6(10-4-5)11(7,8)9;/h2-4H,1H2,(H,7,8,9);/q;+1/p-1
InChIKeyMSWJAZWSCQNZER-UHFFFAOYSA-M
XLogP-1.70
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-1.70
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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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethenylthiophene-2-sulfonate?
The IUPAC name of sodium 4-ethenylthiophene-2-sulfonate (CID 174997434) is sodium 4-ethenylthiophene-2-sulfonate.
What is the SMILES notation for sodium 4-ethenylthiophene-2-sulfonate?
The canonical SMILES for sodium 4-ethenylthiophene-2-sulfonate is C=Cc1csc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-ethenylthiophene-2-sulfonate?
The InChIKey is MSWJAZWSCQNZER-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S2.Na/c1-2-5-3-6(10-4-5)11(7,8)9;/h2-4H,1H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 4-ethenylthiophene-2-sulfonate?
sodium 4-ethenylthiophene-2-sulfonate has a molecular weight of 212.23 g/mol, XLogP of -1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethenylthiophene-2-sulfonate is sourced from PubChem (CID 174997434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).