2,5-dimethylbenzenesulfonic acid

C8H10O3S — CID 11868

IUPAC2,5-dimethylbenzenesulfonic acid
SMILESCc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKeyIRLYGRLEBKCYPY-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.55
Rot. Bonds1

About 2,5-dimethylbenzenesulfonic acid

2,5-dimethylbenzenesulfonic acid (PubChem CID 11868) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 2,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2,5-dimethylbenzenesulfonic acid
PubChem CID11868
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name2,5-dimethylbenzenesulfonic acid
SMILESCc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKeyIRLYGRLEBKCYPY-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,5-dimethylbenzenesulfonic acid?
The IUPAC name of 2,5-dimethylbenzenesulfonic acid (CID 11868) is 2,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 2,5-dimethylbenzenesulfonic acid is Cc1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-dimethylbenzenesulfonic acid?
The InChIKey is IRLYGRLEBKCYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11).
What are the key properties of 2,5-dimethylbenzenesulfonic acid?
2,5-dimethylbenzenesulfonic acid has a molecular weight of 186.23 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 11868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).