3,4-dimethylbenzenesulfonate

C8H9O3S- — CID 3623887

IUPAC3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1C
InChIInChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1
InChIKeyWYCOJIVDCGJKDB-UHFFFAOYSA-M
MW185.22 g/mol
LogP1.21
Rot. Bonds1

About 3,4-dimethylbenzenesulfonate

3,4-dimethylbenzenesulfonate (PubChem CID 3623887) has the molecular formula C8H9O3S- and a molecular weight of 185.22 g/mol. Its IUPAC name is 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name3,4-dimethylbenzenesulfonate
PubChem CID3623887
Molecular FormulaC8H9O3S-
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1C
InChIInChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1
InChIKeyWYCOJIVDCGJKDB-UHFFFAOYSA-M
XLogP1.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dimethylbenzenesulfonate 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 3,4-dimethylbenzenesulfonate?
The IUPAC name of 3,4-dimethylbenzenesulfonate (CID 3623887) is 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for 3,4-dimethylbenzenesulfonate?
The canonical SMILES for 3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1C.
What is the InChIKey of 3,4-dimethylbenzenesulfonate?
The InChIKey is WYCOJIVDCGJKDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 3,4-dimethylbenzenesulfonate?
3,4-dimethylbenzenesulfonate has a molecular weight of 185.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 3623887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).