sodium 5-chlorothiophene-2-sulfonate

C4H2ClNaO3S2 — CID 23683591

IUPACsodium 5-chlorothiophene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc(Cl)s1.[Na+]
InChIInChI=1S/C4H3ClO3S2.Na/c5-3-1-2-4(9-3)10(6,7)8;/h1-2H,(H,6,7,8);/q;+1/p-1
InChIKeyZPXFRYCSXBNDRG-UHFFFAOYSA-M
MW220.63 g/mol
LogP-1.69
Rot. Bonds1

About sodium 5-chlorothiophene-2-sulfonate

sodium 5-chlorothiophene-2-sulfonate (PubChem CID 23683591) has the molecular formula C4H2ClNaO3S2 and a molecular weight of 220.63 g/mol. Its IUPAC name is sodium 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-chlorothiophene-2-sulfonate
PubChem CID23683591
Molecular FormulaC4H2ClNaO3S2
Molecular Weight220.63 g/mol
Exact Mass219.90
IUPAC Namesodium 5-chlorothiophene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc(Cl)s1.[Na+]
InChIInChI=1S/C4H3ClO3S2.Na/c5-3-1-2-4(9-3)10(6,7)8;/h1-2H,(H,6,7,8);/q;+1/p-1
InChIKeyZPXFRYCSXBNDRG-UHFFFAOYSA-M
XLogP-1.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.63
LogP ≤ 5-1.69
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 5-chlorothiophene-2-sulfonate?
The IUPAC name of sodium 5-chlorothiophene-2-sulfonate (CID 23683591) is sodium 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for sodium 5-chlorothiophene-2-sulfonate?
The canonical SMILES for sodium 5-chlorothiophene-2-sulfonate is O=S(=O)([O-])c1ccc(Cl)s1.[Na+].
What is the InChIKey of sodium 5-chlorothiophene-2-sulfonate?
The InChIKey is ZPXFRYCSXBNDRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3ClO3S2.Na/c5-3-1-2-4(9-3)10(6,7)8;/h1-2H,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 5-chlorothiophene-2-sulfonate?
sodium 5-chlorothiophene-2-sulfonate has a molecular weight of 220.63 g/mol, XLogP of -1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 23683591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).