2,5-dimethylbenzenesulfonic acid;hydrochloride

C8H11ClO3S — CID 174425760

IUPAC2,5-dimethylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H
InChIKeyHBTXCCVWBOGMRW-UHFFFAOYSA-N
MW222.69 g/mol
LogP1.97
Rot. Bonds1

About 2,5-dimethylbenzenesulfonic acid;hydrochloride

2,5-dimethylbenzenesulfonic acid;hydrochloride (PubChem CID 174425760) has the molecular formula C8H11ClO3S and a molecular weight of 222.69 g/mol. Its IUPAC name is 2,5-dimethylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2,5-dimethylbenzenesulfonic acid;hydrochloride
PubChem CID174425760
Molecular FormulaC8H11ClO3S
Molecular Weight222.69 g/mol
Exact Mass222.01
IUPAC Name2,5-dimethylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)O)c1.Cl
InChIInChI=1S/C8H10O3S.ClH/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H
InChIKeyHBTXCCVWBOGMRW-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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Related Compounds

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
CID 144520520
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
CID 159685426
2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid
CID 87778735
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
CID 91373266

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 2,5-dimethylbenzenesulfonic acid;hydrochloride (CID 174425760) is 2,5-dimethylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2,5-dimethylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2,5-dimethylbenzenesulfonic acid;hydrochloride is Cc1ccc(C)c(S(=O)(=O)O)c1.Cl.
What is the InChIKey of 2,5-dimethylbenzenesulfonic acid;hydrochloride?
The InChIKey is HBTXCCVWBOGMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.ClH/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H.
What are the key properties of 2,5-dimethylbenzenesulfonic acid;hydrochloride?
2,5-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 2,5-dimethylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174425760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).