3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid

C6H3BrCl2O4S — CID 141308548

IUPAC3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(O)c(Br)c1Cl
InChIInChI=1S/C6H3BrCl2O4S/c7-4-5(9)3(14(11,12)13)1-2(8)6(4)10/h1,10H,(H,11,12,13)
InChIKeyDNWXBYDSOMZPMU-UHFFFAOYSA-N
MW321.96 g/mol
LogP2.71
Rot. Bonds1

About 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid

3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid (PubChem CID 141308548) has the molecular formula C6H3BrCl2O4S and a molecular weight of 321.96 g/mol. Its IUPAC name is 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
PubChem CID141308548
Molecular FormulaC6H3BrCl2O4S
Molecular Weight321.96 g/mol
Exact Mass319.83
IUPAC Name3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Cl)c(O)c(Br)c1Cl
InChIInChI=1S/C6H3BrCl2O4S/c7-4-5(9)3(14(11,12)13)1-2(8)6(4)10/h1,10H,(H,11,12,13)
InChIKeyDNWXBYDSOMZPMU-UHFFFAOYSA-N
XLogP2.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.96
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3,4,6-trichlorophenol
CID 2769421
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 3791964
3-chloro-4-hydroxynaphthalene-1-sulfonic acid
CID 87294713
1,4,6,9-tetrachlorothianthrene-2,8-disulfonic acid
CID 19906756
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 173021819
2,4,5-trichloro-3-(2-chloroethyl)benzenesulfonic acid
CID 88792486
2,5-dichloro-4-fluorobenzenesulfonic acid
CID 86635160
CID 131880702
CID 131880702
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid (CID 141308548) is 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid is O=S(=O)(O)c1cc(Cl)c(O)c(Br)c1Cl.
What is the InChIKey of 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid?
The InChIKey is DNWXBYDSOMZPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrCl2O4S/c7-4-5(9)3(14(11,12)13)1-2(8)6(4)10/h1,10H,(H,11,12,13).
What are the key properties of 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid?
3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid has a molecular weight of 321.96 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 141308548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).