3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid

C13H7BrCl2O2S — CID 82802076

IUPAC3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H7BrCl2O2S/c14-9-5-7(13(17)18)1-4-12(9)19-8-2-3-10(15)11(16)6-8/h1-6H,(H,17,18)
InChIKeyAFKJAGPKXLBPRX-UHFFFAOYSA-N
MW378.07 g/mol
LogP5.61
Rot. Bonds3

About 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid

3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid (PubChem CID 82802076) has the molecular formula C13H7BrCl2O2S and a molecular weight of 378.07 g/mol. Its IUPAC name is 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
PubChem CID82802076
Molecular FormulaC13H7BrCl2O2S
Molecular Weight378.07 g/mol
Exact Mass375.87
IUPAC Name3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H7BrCl2O2S/c14-9-5-7(13(17)18)1-4-12(9)19-8-2-3-10(15)11(16)6-8/h1-6H,(H,17,18)
InChIKeyAFKJAGPKXLBPRX-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.07
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 114888813
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
3-bromo-4-pyrazin-2-ylsulfanylbenzoic acid
CID 82802851
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879639
2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
3-bromo-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 82802855
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid (CID 82802076) is 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid is O=C(O)c1ccc(Sc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid?
The InChIKey is AFKJAGPKXLBPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2O2S/c14-9-5-7(13(17)18)1-4-12(9)19-8-2-3-10(15)11(16)6-8/h1-6H,(H,17,18).
What are the key properties of 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid?
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid has a molecular weight of 378.07 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 82802076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).