3,4-dimethylbenzenesulfonic acid

C8H10O3S — CID 14756

IUPAC3,4-dimethylbenzenesulfonic acid
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)
InChIKeyWYCOJIVDCGJKDB-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.55
Rot. Bonds1

About 3,4-dimethylbenzenesulfonic acid

3,4-dimethylbenzenesulfonic acid (PubChem CID 14756) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 3,4-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-dimethylbenzenesulfonic acid
PubChem CID14756
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name3,4-dimethylbenzenesulfonic acid
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)
InChIKeyWYCOJIVDCGJKDB-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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Related Compounds

p-Toluenesulfonic acid
CID 6101
2-Naphthalenesulfonic acid
CID 8420
Sodium Xylenesulfonate
CID 23668192
Sodium 2-naphthalenesulfonate
CID 23661868
p-Toluenesulfonic acid monohydrate
CID 521998
Methyl p-toluenesulfonate
CID 6645
4-Ethylbenzenesulfonic acid
CID 7402
Sodium p-decylbenzenesulfonate
CID 23671430
(1,1'-Biphenyl)-4,4'-disulfonic acid
CID 79202
1-Naphthalenesulfonic acid
CID 6812
Ethyl p-methylbenzenesulfonate
CID 6638
2,5-Dimethylbenzenesulfonic acid
CID 11868

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbenzenesulfonic acid?
The IUPAC name of 3,4-dimethylbenzenesulfonic acid (CID 14756) is 3,4-dimethylbenzenesulfonic acid.
What is the SMILES notation for 3,4-dimethylbenzenesulfonic acid?
The canonical SMILES for 3,4-dimethylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1C.
What is the InChIKey of 3,4-dimethylbenzenesulfonic acid?
The InChIKey is WYCOJIVDCGJKDB-UHFFFAOYSA-N. 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).
What are the key properties of 3,4-dimethylbenzenesulfonic acid?
3,4-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 3,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 14756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).