3,5-dimethylbenzenesulfonic acid;hydrochloride

C8H11ClO3S — CID 174647356

IUPAC3,5-dimethylbenzenesulfonic acid;hydrochloride
SMILESCc1cc(C)cc(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-6-3-7(2)5-8(4-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H
InChIKeyWTTJMACSVMFQBJ-UHFFFAOYSA-N
MW222.69 g/mol
LogP1.97
Rot. Bonds1

About 3,5-dimethylbenzenesulfonic acid;hydrochloride

3,5-dimethylbenzenesulfonic acid;hydrochloride (PubChem CID 174647356) has the molecular formula C8H11ClO3S and a molecular weight of 222.69 g/mol. Its IUPAC name is 3,5-dimethylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name3,5-dimethylbenzenesulfonic acid;hydrochloride
PubChem CID174647356
Molecular FormulaC8H11ClO3S
Molecular Weight222.69 g/mol
Exact Mass222.01
IUPAC Name3,5-dimethylbenzenesulfonic acid;hydrochloride
SMILESCc1cc(C)cc(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-6-3-7(2)5-8(4-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H
InChIKeyWTTJMACSVMFQBJ-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.69
LogP ≤ 51.97
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 3,5-dimethylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 3,5-dimethylbenzenesulfonic acid;hydrochloride (CID 174647356) is 3,5-dimethylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 3,5-dimethylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 3,5-dimethylbenzenesulfonic acid;hydrochloride is Cc1cc(C)cc(S(=O)(=O)O)c1.Cl.
What is the InChIKey of 3,5-dimethylbenzenesulfonic acid;hydrochloride?
The InChIKey is WTTJMACSVMFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.ClH/c1-6-3-7(2)5-8(4-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H.
What are the key properties of 3,5-dimethylbenzenesulfonic acid;hydrochloride?
3,5-dimethylbenzenesulfonic acid;hydrochloride has a molecular weight of 222.69 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174647356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).