5-bromo-2-chlorobenzenesulfinate

C6H3BrClO2S- — CID 174612612

IUPAC5-bromo-2-chlorobenzenesulfinate
SMILESO=S([O-])c1cc(Br)ccc1Cl
InChIInChI=1S/C6H4BrClO2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,(H,9,10)/p-1
InChIKeyJFHFGURZLLGCBO-UHFFFAOYSA-M
MW254.51 g/mol
LogP2.34
Rot. Bonds1

About 5-bromo-2-chlorobenzenesulfinate

5-bromo-2-chlorobenzenesulfinate (PubChem CID 174612612) has the molecular formula C6H3BrClO2S- and a molecular weight of 254.51 g/mol. Its IUPAC name is 5-bromo-2-chlorobenzenesulfinate.

Molecular Properties

Compound Name5-bromo-2-chlorobenzenesulfinate
PubChem CID174612612
Molecular FormulaC6H3BrClO2S-
Molecular Weight254.51 g/mol
Exact Mass252.87
IUPAC Name5-bromo-2-chlorobenzenesulfinate
SMILESO=S([O-])c1cc(Br)ccc1Cl
InChIInChI=1S/C6H4BrClO2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,(H,9,10)/p-1
InChIKeyJFHFGURZLLGCBO-UHFFFAOYSA-M
XLogP2.34
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichlorobenzenesulfinate
CID 5236909
2-chloro-5-formylbenzenesulfinate
CID 130254460
2-chloro-5-nitrobenzenesulfinate
CID 5228765
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
sodium 4-bromobenzenesulfinate
CID 42622221
(5-bromo-2-chlorophenyl)methanesulfinic acid
CID 174598846
4-bromo-2-(2-oxopropyl)benzenesulfinate
CID 174843062
potassium 5-bromo-2-chlorobenzoate
CID 23680159
sodium 5-bromo-2-chlorobenzoate
CID 138319500
4-bromo-2-(methylcarbamoyl)benzenesulfinate
CID 166887394
4-bromo-1-(2-chlorophenyl)-2-methylsulfinylbenzene
CID 155328601
2-chloro-5-[(1R)-1-hydroxy-1-methoxypropyl]benzenesulfinate
CID 97050429

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chlorobenzenesulfinate?
The IUPAC name of 5-bromo-2-chlorobenzenesulfinate (CID 174612612) is 5-bromo-2-chlorobenzenesulfinate.
What is the SMILES notation for 5-bromo-2-chlorobenzenesulfinate?
The canonical SMILES for 5-bromo-2-chlorobenzenesulfinate is O=S([O-])c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chlorobenzenesulfinate?
The InChIKey is JFHFGURZLLGCBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4BrClO2S/c7-4-1-2-5(8)6(3-4)11(9)10/h1-3H,(H,9,10)/p-1.
What are the key properties of 5-bromo-2-chlorobenzenesulfinate?
5-bromo-2-chlorobenzenesulfinate has a molecular weight of 254.51 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chlorobenzenesulfinate is sourced from PubChem (CID 174612612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).