2,3-dimethylbenzenesulfonic acid;hydrobromide

C8H11BrO3S — CID 174797695

IUPAC2,3-dimethylbenzenesulfonic acid;hydrobromide
SMILESBr.Cc1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C8H10O3S.BrH/c1-6-4-3-5-8(7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H
InChIKeyIQSZRENCTSNEOX-UHFFFAOYSA-N
MW267.14 g/mol
LogP2.13
Rot. Bonds1

About 2,3-dimethylbenzenesulfonic acid;hydrobromide

2,3-dimethylbenzenesulfonic acid;hydrobromide (PubChem CID 174797695) has the molecular formula C8H11BrO3S and a molecular weight of 267.14 g/mol. Its IUPAC name is 2,3-dimethylbenzenesulfonic acid;hydrobromide.

Molecular Properties

Compound Name2,3-dimethylbenzenesulfonic acid;hydrobromide
PubChem CID174797695
Molecular FormulaC8H11BrO3S
Molecular Weight267.14 g/mol
Exact Mass265.96
IUPAC Name2,3-dimethylbenzenesulfonic acid;hydrobromide
SMILESBr.Cc1cccc(S(=O)(=O)O)c1C
InChIInChI=1S/C8H10O3S.BrH/c1-6-4-3-5-8(7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H
InChIKeyIQSZRENCTSNEOX-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.14
LogP ≤ 52.13
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

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CID 173308144
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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzenesulfonic acid;hydrobromide?
The IUPAC name of 2,3-dimethylbenzenesulfonic acid;hydrobromide (CID 174797695) is 2,3-dimethylbenzenesulfonic acid;hydrobromide.
What is the SMILES notation for 2,3-dimethylbenzenesulfonic acid;hydrobromide?
The canonical SMILES for 2,3-dimethylbenzenesulfonic acid;hydrobromide is Br.Cc1cccc(S(=O)(=O)O)c1C.
What is the InChIKey of 2,3-dimethylbenzenesulfonic acid;hydrobromide?
The InChIKey is IQSZRENCTSNEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.BrH/c1-6-4-3-5-8(7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);1H.
What are the key properties of 2,3-dimethylbenzenesulfonic acid;hydrobromide?
2,3-dimethylbenzenesulfonic acid;hydrobromide has a molecular weight of 267.14 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzenesulfonic acid;hydrobromide is sourced from PubChem (CID 174797695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).