2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride

C8H10Cl2O3S — CID 174264022

IUPAC2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)O)c1Cl.Cl
InChIInChI=1S/C8H9ClO3S.ClH/c1-5-3-4-6(2)8(7(5)9)13(10,11)12;/h3-4H,1-2H3,(H,10,11,12);1H
InChIKeyICAAVDMMVWCSAJ-UHFFFAOYSA-N
MW257.14 g/mol
LogP2.63
Rot. Bonds1

About 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride

2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride (PubChem CID 174264022) has the molecular formula C8H10Cl2O3S and a molecular weight of 257.14 g/mol. Its IUPAC name is 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride
PubChem CID174264022
Molecular FormulaC8H10Cl2O3S
Molecular Weight257.14 g/mol
Exact Mass255.97
IUPAC Name2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)O)c1Cl.Cl
InChIInChI=1S/C8H9ClO3S.ClH/c1-5-3-4-6(2)8(7(5)9)13(10,11)12;/h3-4H,1-2H3,(H,10,11,12);1H
InChIKeyICAAVDMMVWCSAJ-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 52.63
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-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride (CID 174264022) is 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride is Cc1ccc(C)c(S(=O)(=O)O)c1Cl.Cl.
What is the InChIKey of 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride?
The InChIKey is ICAAVDMMVWCSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S.ClH/c1-5-3-4-6(2)8(7(5)9)13(10,11)12;/h3-4H,1-2H3,(H,10,11,12);1H.
What are the key properties of 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride?
2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride has a molecular weight of 257.14 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174264022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).