4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid

C14H9BrClFO2S — CID 115982651

IUPAC4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1cccc(F)c1Cl
InChIInChI=1S/C14H9BrClFO2S/c15-9-4-5-10(14(18)19)12(6-9)20-7-8-2-1-3-11(17)13(8)16/h1-6H,7H2,(H,18,19)
InChIKeyNDCGWSWLJXUXIN-UHFFFAOYSA-N
MW375.65 g/mol
LogP5.23
Rot. Bonds4

About 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid

4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 115982651) has the molecular formula C14H9BrClFO2S and a molecular weight of 375.65 g/mol. Its IUPAC name is 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
PubChem CID115982651
Molecular FormulaC14H9BrClFO2S
Molecular Weight375.65 g/mol
Exact Mass373.92
IUPAC Name4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1cccc(F)c1Cl
InChIInChI=1S/C14H9BrClFO2S/c15-9-4-5-10(14(18)19)12(6-9)20-7-8-2-1-3-11(17)13(8)16/h1-6H,7H2,(H,18,19)
InChIKeyNDCGWSWLJXUXIN-UHFFFAOYSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113298374
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
3-(5-bromo-2-fluorophenyl)-2-(3-chlorophenyl)propanoic acid
CID 79440337
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557026

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid (CID 115982651) is 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1SCc1cccc(F)c1Cl.
What is the InChIKey of 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is NDCGWSWLJXUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO2S/c15-9-4-5-10(14(18)19)12(6-9)20-7-8-2-1-3-11(17)13(8)16/h1-6H,7H2,(H,18,19).
What are the key properties of 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid?
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 375.65 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 115982651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).