sodium 2-(4-methyl-2-sulfophenoxy)acetate

C9H9NaO6S — CID 23688960

IUPACsodium 2-(4-methyl-2-sulfophenoxy)acetate
SMILESCc1ccc(OCC(=O)[O-])c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C9H10O6S.Na/c1-6-2-3-7(15-5-9(10)11)8(4-6)16(12,13)14;/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyRJTAXJXQJCDFOY-UHFFFAOYSA-M
MW268.22 g/mol
LogP-3.63
Rot. Bonds4

About sodium 2-(4-methyl-2-sulfophenoxy)acetate

sodium 2-(4-methyl-2-sulfophenoxy)acetate (PubChem CID 23688960) has the molecular formula C9H9NaO6S and a molecular weight of 268.22 g/mol. Its IUPAC name is sodium 2-(4-methyl-2-sulfophenoxy)acetate.

Molecular Properties

Compound Namesodium 2-(4-methyl-2-sulfophenoxy)acetate
PubChem CID23688960
Molecular FormulaC9H9NaO6S
Molecular Weight268.22 g/mol
Exact Mass268.00
IUPAC Namesodium 2-(4-methyl-2-sulfophenoxy)acetate
SMILESCc1ccc(OCC(=O)[O-])c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C9H10O6S.Na/c1-6-2-3-7(15-5-9(10)11)8(4-6)16(12,13)14;/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyRJTAXJXQJCDFOY-UHFFFAOYSA-M
XLogP-3.63
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-3.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 2-(4-methyl-2-sulfophenoxy)acetate 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

(2-Methyl-4-sulfamoyl-phenoxy)-acetic acid
CID 6497085
2-[4-(Chlorosulfonyl)-2-methylphenoxy]acetic acid
CID 18448407
Anethol sulfonic acid
CID 3080899
Ethyl 4-chlorosulfonyl-2-methylphenoxyacetate
CID 11415129
Sodium anetholsulfonate
CID 74084609
2-(4-Methyl-2-sulfophenoxy)acetic acid
CID 169656
2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid
CID 6303116
Ethyl[4-(chlorosulfonyl)-2-(trifluoromethyl)phenoxy]acetate
CID 21986340
2-[2-(4-Ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58363903
2-[2-(4-Ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363913
Methyl 2-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]acetate
CID 59141101
Phenyl 2-[3-(trifluoromethyl)phenyl]sulfonyloxyacetate
CID 88389202

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methyl-2-sulfophenoxy)acetate?
The IUPAC name of sodium 2-(4-methyl-2-sulfophenoxy)acetate (CID 23688960) is sodium 2-(4-methyl-2-sulfophenoxy)acetate.
What is the SMILES notation for sodium 2-(4-methyl-2-sulfophenoxy)acetate?
The canonical SMILES for sodium 2-(4-methyl-2-sulfophenoxy)acetate is Cc1ccc(OCC(=O)[O-])c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 2-(4-methyl-2-sulfophenoxy)acetate?
The InChIKey is RJTAXJXQJCDFOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O6S.Na/c1-6-2-3-7(15-5-9(10)11)8(4-6)16(12,13)14;/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(4-methyl-2-sulfophenoxy)acetate?
sodium 2-(4-methyl-2-sulfophenoxy)acetate has a molecular weight of 268.22 g/mol, XLogP of -3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methyl-2-sulfophenoxy)acetate is sourced from PubChem (CID 23688960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).