sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate

C8H8ClNaO4S — CID 23675712

IUPACsodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate
SMILESCCc1cc(O)c(S(=O)(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C8H9ClO4S.Na/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13;/h3-4,10H,2H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyIJSLRUXQPAVRIC-UHFFFAOYSA-M
MW258.66 g/mol
LogP-1.48
Rot. Bonds2

About sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate

sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate (PubChem CID 23675712) has the molecular formula C8H8ClNaO4S and a molecular weight of 258.66 g/mol. Its IUPAC name is sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate
PubChem CID23675712
Molecular FormulaC8H8ClNaO4S
Molecular Weight258.66 g/mol
Exact Mass257.97
IUPAC Namesodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate
SMILESCCc1cc(O)c(S(=O)(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C8H9ClO4S.Na/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13;/h3-4,10H,2H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyIJSLRUXQPAVRIC-UHFFFAOYSA-M
XLogP-1.48
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate 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 5-chloro-4-ethyl-2-hydroxybenzenesulfonate?
The IUPAC name of sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate (CID 23675712) is sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate?
The canonical SMILES for sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate is CCc1cc(O)c(S(=O)(=O)[O-])cc1Cl.[Na+].
What is the InChIKey of sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate?
The InChIKey is IJSLRUXQPAVRIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9ClO4S.Na/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13;/h3-4,10H,2H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate?
sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate has a molecular weight of 258.66 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-4-ethyl-2-hydroxybenzenesulfonate is sourced from PubChem (CID 23675712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).