4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride

C7H5BrCl2O2S — CID 159562776

IUPAC4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(Cl)c(Br)cc1S
InChIInChI=1S/C7H4BrClO2S.ClH/c8-4-2-6(12)3(7(10)11)1-5(4)9;/h1-2,12H,(H,10,11);1H
InChIKeyPNYITAYHSOBWBK-UHFFFAOYSA-N
MW303.99 g/mol
LogP3.51
Rot. Bonds1

About 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride

4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride (PubChem CID 159562776) has the molecular formula C7H5BrCl2O2S and a molecular weight of 303.99 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
PubChem CID159562776
Molecular FormulaC7H5BrCl2O2S
Molecular Weight303.99 g/mol
Exact Mass301.86
IUPAC Name4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(Cl)c(Br)cc1S
InChIInChI=1S/C7H4BrClO2S.ClH/c8-4-2-6(12)3(7(10)11)1-5(4)9;/h1-2,12H,(H,10,11);1H
InChIKeyPNYITAYHSOBWBK-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.99
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-4-chlorobenzoic acid
CID 118497106
5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
CID 142721146
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
5-bromo-2,4-dichlorobenzenethiol
CID 171004591
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859
4-bromo-2,5-dichlorobenzenethiol
CID 171004418
4-bromo-2-fluoro-3-methyl-6-sulfanylbenzoic acid
CID 176895908
4-bromo-5-chloro-2-methylbenzoyl chloride
CID 171032784
2-chloro-4-methyl-5-sulfanylbenzoic acid
CID 106861695
4-amino-2-bromo-5-sulfanylbenzoic acid
CID 91874793
2-amino-4-bromo-3,5-dichlorobenzoic acid
CID 118019194
4-bromo-2,6-bis(sulfanyl)benzoic acid
CID 151143453

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride?
The IUPAC name of 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride (CID 159562776) is 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride?
The canonical SMILES for 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride is Cl.O=C(O)c1cc(Cl)c(Br)cc1S.
What is the InChIKey of 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride?
The InChIKey is PNYITAYHSOBWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClO2S.ClH/c8-4-2-6(12)3(7(10)11)1-5(4)9;/h1-2,12H,(H,10,11);1H.
What are the key properties of 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride?
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride has a molecular weight of 303.99 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride is sourced from PubChem (CID 159562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).