sodium 2-hydroxy-3,4-dimethylbenzenesulfonate

C8H9NaO4S — CID 23705110

IUPACsodium 2-hydroxy-3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(O)c1C.[Na+]
InChIInChI=1S/C8H10O4S.Na/c1-5-3-4-7(13(10,11)12)8(9)6(5)2;/h3-4,9H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyPYCHFVCCMYESMM-UHFFFAOYSA-M
MW224.21 g/mol
LogP-2.08
Rot. Bonds1

About sodium 2-hydroxy-3,4-dimethylbenzenesulfonate

sodium 2-hydroxy-3,4-dimethylbenzenesulfonate (PubChem CID 23705110) has the molecular formula C8H9NaO4S and a molecular weight of 224.21 g/mol. Its IUPAC name is sodium 2-hydroxy-3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3,4-dimethylbenzenesulfonate
PubChem CID23705110
Molecular FormulaC8H9NaO4S
Molecular Weight224.21 g/mol
Exact Mass224.01
IUPAC Namesodium 2-hydroxy-3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(O)c1C.[Na+]
InChIInChI=1S/C8H10O4S.Na/c1-5-3-4-7(13(10,11)12)8(9)6(5)2;/h3-4,9H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyPYCHFVCCMYESMM-UHFFFAOYSA-M
XLogP-2.08
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
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 2-hydroxy-3,4-dimethylbenzenesulfonate?
The IUPAC name of sodium 2-hydroxy-3,4-dimethylbenzenesulfonate (CID 23705110) is sodium 2-hydroxy-3,4-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 2-hydroxy-3,4-dimethylbenzenesulfonate?
The canonical SMILES for sodium 2-hydroxy-3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(O)c1C.[Na+].
What is the InChIKey of sodium 2-hydroxy-3,4-dimethylbenzenesulfonate?
The InChIKey is PYCHFVCCMYESMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4S.Na/c1-5-3-4-7(13(10,11)12)8(9)6(5)2;/h3-4,9H,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3,4-dimethylbenzenesulfonate?
sodium 2-hydroxy-3,4-dimethylbenzenesulfonate has a molecular weight of 224.21 g/mol, XLogP of -2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 23705110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).