sodium 3-hydroxy-4-sulfanylbenzoyl chloride

C7H5ClNaO2S+ — CID 22351905

IUPACsodium 3-hydroxy-4-sulfanylbenzoyl chloride
SMILESO=C(Cl)c1ccc(S)c(O)c1.[Na+]
InChIInChI=1S/C7H5ClO2S.Na/c8-7(10)4-1-2-6(11)5(9)3-4;/h1-3,9,11H;/q;+1
InChIKeyUBFRIXVXHXIJJS-UHFFFAOYSA-N
MW211.62 g/mol
LogP-0.94
Rot. Bonds1

About sodium 3-hydroxy-4-sulfanylbenzoyl chloride

sodium 3-hydroxy-4-sulfanylbenzoyl chloride (PubChem CID 22351905) has the molecular formula C7H5ClNaO2S+ and a molecular weight of 211.62 g/mol. Its IUPAC name is sodium 3-hydroxy-4-sulfanylbenzoyl chloride.

Molecular Properties

Compound Namesodium 3-hydroxy-4-sulfanylbenzoyl chloride
PubChem CID22351905
Molecular FormulaC7H5ClNaO2S+
Molecular Weight211.62 g/mol
Exact Mass210.96
IUPAC Namesodium 3-hydroxy-4-sulfanylbenzoyl chloride
SMILESO=C(Cl)c1ccc(S)c(O)c1.[Na+]
InChIInChI=1S/C7H5ClO2S.Na/c8-7(10)4-1-2-6(11)5(9)3-4;/h1-3,9,11H;/q;+1
InChIKeyUBFRIXVXHXIJJS-UHFFFAOYSA-N
XLogP-0.94
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sodium 3-hydroxy-4-sulfanylbenzoyl chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3-hydroxy-4-sulfanylbenzoyl chloride?
The IUPAC name of sodium 3-hydroxy-4-sulfanylbenzoyl chloride (CID 22351905) is sodium 3-hydroxy-4-sulfanylbenzoyl chloride.
What is the SMILES notation for sodium 3-hydroxy-4-sulfanylbenzoyl chloride?
The canonical SMILES for sodium 3-hydroxy-4-sulfanylbenzoyl chloride is O=C(Cl)c1ccc(S)c(O)c1.[Na+].
What is the InChIKey of sodium 3-hydroxy-4-sulfanylbenzoyl chloride?
The InChIKey is UBFRIXVXHXIJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2S.Na/c8-7(10)4-1-2-6(11)5(9)3-4;/h1-3,9,11H;/q;+1.
What are the key properties of sodium 3-hydroxy-4-sulfanylbenzoyl chloride?
sodium 3-hydroxy-4-sulfanylbenzoyl chloride has a molecular weight of 211.62 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-hydroxy-4-sulfanylbenzoyl chloride is sourced from PubChem (CID 22351905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).