5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride

C8H10BrClO4S — CID 174820450

IUPAC5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
SMILESCCOc1ccc(Br)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H9BrO4S.ClH/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12;/h3-5H,2H2,1H3,(H,10,11,12);1H
InChIKeyLPJDCGGZEORONA-UHFFFAOYSA-N
MW317.59 g/mol
LogP2.52
Rot. Bonds3

About 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride

5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride (PubChem CID 174820450) has the molecular formula C8H10BrClO4S and a molecular weight of 317.59 g/mol. Its IUPAC name is 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
PubChem CID174820450
Molecular FormulaC8H10BrClO4S
Molecular Weight317.59 g/mol
Exact Mass315.92
IUPAC Name5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
SMILESCCOc1ccc(Br)cc1S(=O)(=O)O.Cl
InChIInChI=1S/C8H9BrO4S.ClH/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12;/h3-5H,2H2,1H3,(H,10,11,12);1H
InChIKeyLPJDCGGZEORONA-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 52.52
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
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
5-bromo-N-(2,2-difluoroethyl)-2-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 107483631
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
4-bromo-2-ethoxy-1-(ethylsulfonylmethyl)benzene
CID 167882354
5-bromo-2-ethoxy-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 115755202
5-bromo-N-(3-chloropyrazin-2-yl)-2-ethoxybenzenesulfonamide
CID 102990126
N-(1-amino-2,3-dimethylbutan-2-yl)-5-bromo-2-ethoxybenzenesulfonamide
CID 115310717
(E)-N-(5-bromo-2-ethoxyphenyl)sulfonylbenzenecarboximidoyl chloride
CID 18871854
N-(2-aminocyclopropyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 43596964
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
1-(5-bromo-2-ethoxyphenyl)sulfonylazetidin-3-amine
CID 65245008

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride?
The IUPAC name of 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride (CID 174820450) is 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride.
What is the SMILES notation for 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride?
The canonical SMILES for 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride is CCOc1ccc(Br)cc1S(=O)(=O)O.Cl.
What is the InChIKey of 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride?
The InChIKey is LPJDCGGZEORONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO4S.ClH/c1-2-13-7-4-3-6(9)5-8(7)14(10,11)12;/h3-5H,2H2,1H3,(H,10,11,12);1H.
What are the key properties of 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride?
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride has a molecular weight of 317.59 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174820450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).