sodium 2-hydroxy-6-methylbenzenesulfonate

C7H7NaO4S — CID 23716288

IUPACsodium 2-hydroxy-6-methylbenzenesulfonate
SMILESCc1cccc(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H8O4S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyJDWSGQKRRPFRBU-UHFFFAOYSA-M
MW210.19 g/mol
LogP-2.39
Rot. Bonds1

About sodium 2-hydroxy-6-methylbenzenesulfonate

sodium 2-hydroxy-6-methylbenzenesulfonate (PubChem CID 23716288) has the molecular formula C7H7NaO4S and a molecular weight of 210.19 g/mol. Its IUPAC name is sodium 2-hydroxy-6-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-6-methylbenzenesulfonate
PubChem CID23716288
Molecular FormulaC7H7NaO4S
Molecular Weight210.19 g/mol
Exact Mass210.00
IUPAC Namesodium 2-hydroxy-6-methylbenzenesulfonate
SMILESCc1cccc(O)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H8O4S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyJDWSGQKRRPFRBU-UHFFFAOYSA-M
XLogP-2.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-2.39
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-6-methylbenzenesulfonate?
The IUPAC name of sodium 2-hydroxy-6-methylbenzenesulfonate (CID 23716288) is sodium 2-hydroxy-6-methylbenzenesulfonate.
What is the SMILES notation for sodium 2-hydroxy-6-methylbenzenesulfonate?
The canonical SMILES for sodium 2-hydroxy-6-methylbenzenesulfonate is Cc1cccc(O)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-6-methylbenzenesulfonate?
The InChIKey is JDWSGQKRRPFRBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4S.Na/c1-5-3-2-4-6(8)7(5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-6-methylbenzenesulfonate?
sodium 2-hydroxy-6-methylbenzenesulfonate has a molecular weight of 210.19 g/mol, XLogP of -2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-6-methylbenzenesulfonate is sourced from PubChem (CID 23716288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).