2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride

C8H10ClFO4S — CID 174857894

IUPAC2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride
SMILESCCOc1c(F)cccc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H9FO4S.ClH/c1-2-13-8-6(9)4-3-5-7(8)14(10,11)12;/h3-5H,2H2,1H3,(H,10,11,12);1H
InChIKeyLQTNQELZEOQWNK-UHFFFAOYSA-N
MW256.68 g/mol
LogP1.89
Rot. Bonds3

About 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride

2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride (PubChem CID 174857894) has the molecular formula C8H10ClFO4S and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride
PubChem CID174857894
Molecular FormulaC8H10ClFO4S
Molecular Weight256.68 g/mol
Exact Mass256.00
IUPAC Name2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride
SMILESCCOc1c(F)cccc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H9FO4S.ClH/c1-2-13-8-6(9)4-3-5-7(8)14(10,11)12;/h3-5H,2H2,1H3,(H,10,11,12);1H
InChIKeyLQTNQELZEOQWNK-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 51.89
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-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
benzene;2-fluorobenzenesulfonic acid
CID 174946544
2-ethoxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzenesulfonic acid
CID 154217964
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
3-ethoxy-2,4-difluorobenzenesulfonyl chloride
CID 86811459
naphthalene-1-sulfonic acid
CID 158712346
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
methanamine;naphthalene-1-sulfonic acid
CID 174421353
N-(2-ethoxy-3-fluorophenyl)formamide
CID 168653296
2-ethoxy-3-fluorobenzonitrile
CID 90422615

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride?
The IUPAC name of 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride (CID 174857894) is 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride?
The canonical SMILES for 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride is CCOc1c(F)cccc1S(=O)(=O)O.Cl.
What is the InChIKey of 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride?
The InChIKey is LQTNQELZEOQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO4S.ClH/c1-2-13-8-6(9)4-3-5-7(8)14(10,11)12;/h3-5H,2H2,1H3,(H,10,11,12);1H.
What are the key properties of 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride?
2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride has a molecular weight of 256.68 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-fluorobenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174857894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).