2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid

C17H20O5S — CID 159685426

IUPAC2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)O)c1.Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C9H10O2.C8H10O3S/c1-6-4-3-5-8(7(6)2)9(10)11;1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,9,10,11)
InChIKeyMVSRTDKWSZLDCD-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.55
Rot. Bonds2

About 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid

2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid (PubChem CID 159685426) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
PubChem CID159685426
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
SMILESCc1ccc(C)c(S(=O)(=O)O)c1.Cc1cccc(C(=O)O)c1C
InChIInChI=1S/C9H10O2.C8H10O3S/c1-6-4-3-5-8(7(6)2)9(10)11;1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,9,10,11)
InChIKeyMVSRTDKWSZLDCD-UHFFFAOYSA-N
XLogP3.55
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid 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 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid?
The IUPAC name of 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid (CID 159685426) is 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid.
What is the SMILES notation for 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid?
The canonical SMILES for 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid is Cc1ccc(C)c(S(=O)(=O)O)c1.Cc1cccc(C(=O)O)c1C.
What is the InChIKey of 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid?
The InChIKey is MVSRTDKWSZLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C8H10O3S/c1-6-4-3-5-8(7(6)2)9(10)11;1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,10,11);3-5H,1-2H3,(H,9,10,11).
What are the key properties of 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid?
2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid has a molecular weight of 336.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid is sourced from PubChem (CID 159685426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).