5-chloro-2-methylbenzenesulfonic acid;hydrochloride

C7H8Cl2O3S — CID 88793134

IUPAC5-chloro-2-methylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(Cl)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C7H7ClO3S.ClH/c1-5-2-3-6(8)4-7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);1H
InChIKeySNVYIFGLNPOPLX-UHFFFAOYSA-N
MW243.11 g/mol
LogP2.32
Rot. Bonds1

About 5-chloro-2-methylbenzenesulfonic acid;hydrochloride

5-chloro-2-methylbenzenesulfonic acid;hydrochloride (PubChem CID 88793134) has the molecular formula C7H8Cl2O3S and a molecular weight of 243.11 g/mol. Its IUPAC name is 5-chloro-2-methylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-chloro-2-methylbenzenesulfonic acid;hydrochloride
PubChem CID88793134
Molecular FormulaC7H8Cl2O3S
Molecular Weight243.11 g/mol
Exact Mass241.96
IUPAC Name5-chloro-2-methylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(Cl)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C7H7ClO3S.ClH/c1-5-2-3-6(8)4-7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);1H
InChIKeySNVYIFGLNPOPLX-UHFFFAOYSA-N
XLogP2.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 52.32
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;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
CID 87064436
CID 87064436
CID 172733861
CID 172733861
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
4-chloro-2-chlorosulfonylbenzenesulfonic acid
CID 174481870
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946842
4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662
2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 5-chloro-2-methylbenzenesulfonic acid;hydrochloride (CID 88793134) is 5-chloro-2-methylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 5-chloro-2-methylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 5-chloro-2-methylbenzenesulfonic acid;hydrochloride is Cc1ccc(Cl)cc1S(=O)(=O)O.Cl.
What is the InChIKey of 5-chloro-2-methylbenzenesulfonic acid;hydrochloride?
The InChIKey is SNVYIFGLNPOPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S.ClH/c1-5-2-3-6(8)4-7(5)12(9,10)11;/h2-4H,1H3,(H,9,10,11);1H.
What are the key properties of 5-chloro-2-methylbenzenesulfonic acid;hydrochloride?
5-chloro-2-methylbenzenesulfonic acid;hydrochloride has a molecular weight of 243.11 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 88793134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).