sodium 3-methyl-5-sulfophenolate

C7H7NaO4S — CID 101301346

IUPACsodium 3-methyl-5-sulfophenolate
SMILESCc1cc([O-])cc(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C7H8O4S.Na/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyNAEORSOZBAIXAJ-UHFFFAOYSA-M
MW210.19 g/mol
LogP-2.68
Rot. Bonds1

About sodium 3-methyl-5-sulfophenolate

sodium 3-methyl-5-sulfophenolate (PubChem CID 101301346) has the molecular formula C7H7NaO4S and a molecular weight of 210.19 g/mol. Its IUPAC name is sodium 3-methyl-5-sulfophenolate.

Molecular Properties

Compound Namesodium 3-methyl-5-sulfophenolate
PubChem CID101301346
Molecular FormulaC7H7NaO4S
Molecular Weight210.19 g/mol
Exact Mass210.00
IUPAC Namesodium 3-methyl-5-sulfophenolate
SMILESCc1cc([O-])cc(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C7H8O4S.Na/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyNAEORSOZBAIXAJ-UHFFFAOYSA-M
XLogP-2.68
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 3-methyl-5-sulfophenolate with MolForge

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

Launch Full Analysis

Related Compounds

3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
azane;3-hydroxy-5-methylbenzenesulfonic acid
CID 131888461
4-methylbenzenesulfonic acid
CID 157221593
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
sodium;4-sulfophenolate;dihydrate
CID 131664379
sodium;hydride;6-methylnaphthalene-2-sulfonic acid
CID 173399427
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625

Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-5-sulfophenolate?
The IUPAC name of sodium 3-methyl-5-sulfophenolate (CID 101301346) is sodium 3-methyl-5-sulfophenolate.
What is the SMILES notation for sodium 3-methyl-5-sulfophenolate?
The canonical SMILES for sodium 3-methyl-5-sulfophenolate is Cc1cc([O-])cc(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-methyl-5-sulfophenolate?
The InChIKey is NAEORSOZBAIXAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4S.Na/c1-5-2-6(8)4-7(3-5)12(9,10)11;/h2-4,8H,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-methyl-5-sulfophenolate?
sodium 3-methyl-5-sulfophenolate has a molecular weight of 210.19 g/mol, XLogP of -2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-5-sulfophenolate is sourced from PubChem (CID 101301346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).