2-ethoxybenzenesulfonic acid;hydrochloride

C8H11ClO4S — CID 174785322

IUPAC2-ethoxybenzenesulfonic acid;hydrochloride
SMILESCCOc1ccccc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H10O4S.ClH/c1-2-12-7-5-3-4-6-8(7)13(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);1H
InChIKeyHAOPTOKBOFLVHU-UHFFFAOYSA-N
MW238.69 g/mol
LogP1.75
Rot. Bonds3

About 2-ethoxybenzenesulfonic acid;hydrochloride

2-ethoxybenzenesulfonic acid;hydrochloride (PubChem CID 174785322) has the molecular formula C8H11ClO4S and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-ethoxybenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-ethoxybenzenesulfonic acid;hydrochloride
PubChem CID174785322
Molecular FormulaC8H11ClO4S
Molecular Weight238.69 g/mol
Exact Mass238.01
IUPAC Name2-ethoxybenzenesulfonic acid;hydrochloride
SMILESCCOc1ccccc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H10O4S.ClH/c1-2-12-7-5-3-4-6-8(7)13(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);1H
InChIKeyHAOPTOKBOFLVHU-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-butoxybenzenesulfonic acid
CID 22564598
2-octadecoxybenzenesulfonic acid
CID 154123523
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
2-(oxetan-3-ylmethoxy)benzenesulfonic acid
CID 175176804
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
1-ethoxy-2-(4-ethoxyphenyl)sulfonylbenzene
CID 12592714
2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride
CID 174857894
sodium;hydride;2-(2-sulfophenoxy)benzenesulfonic acid
CID 175093945
sodium;N,N-dimethylmethanamine;hydride;2-pentoxybenzenesulfonic acid;toluene
CID 174402464
2-carboxyoxybenzenesulfonic acid
CID 18950115

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-ethoxybenzenesulfonic acid;hydrochloride (CID 174785322) is 2-ethoxybenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-ethoxybenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-ethoxybenzenesulfonic acid;hydrochloride is CCOc1ccccc1S(=O)(=O)O.Cl.
What is the InChIKey of 2-ethoxybenzenesulfonic acid;hydrochloride?
The InChIKey is HAOPTOKBOFLVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S.ClH/c1-2-12-7-5-3-4-6-8(7)13(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);1H.
What are the key properties of 2-ethoxybenzenesulfonic acid;hydrochloride?
2-ethoxybenzenesulfonic acid;hydrochloride has a molecular weight of 238.69 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174785322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).