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

C14H9BrClFO3S — CID 103040691

IUPAC4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9BrClFO3S/c15-9-2-3-10(14(18)19)13(6-9)21(20)7-8-1-4-12(17)11(16)5-8/h1-6H,7H2,(H,18,19)
InChIKeyJHDKWVIWNMGNTQ-UHFFFAOYSA-N
MW391.65 g/mol
LogP4.25
Rot. Bonds4

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

4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid (PubChem CID 103040691) has the molecular formula C14H9BrClFO3S and a molecular weight of 391.65 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
PubChem CID103040691
Molecular FormulaC14H9BrClFO3S
Molecular Weight391.65 g/mol
Exact Mass389.91
IUPAC Name4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9BrClFO3S/c15-9-2-3-10(14(18)19)13(6-9)21(20)7-8-1-4-12(17)11(16)5-8/h1-6H,7H2,(H,18,19)
InChIKeyJHDKWVIWNMGNTQ-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
CID 106700646
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
2-[4-[(3-chloro-4-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 103040683
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-fluoro-4-[(2-fluorophenyl)sulfinylmethyl]benzoic acid
CID 106700602
2-(4-bromophenyl)-1-(4-chloro-2,5-difluorophenyl)ethanone
CID 82771447
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid (CID 103040691) is 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid?
The InChIKey is JHDKWVIWNMGNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO3S/c15-9-2-3-10(14(18)19)13(6-9)21(20)7-8-1-4-12(17)11(16)5-8/h1-6H,7H2,(H,18,19).
What are the key properties of 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid?
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid has a molecular weight of 391.65 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 103040691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).