3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid

C14H9Cl2FO2S — CID 107452017

IUPAC3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H9Cl2FO2S/c15-10-2-1-3-11(16)13(10)20-7-9-6-8(14(18)19)4-5-12(9)17/h1-6H,7H2,(H,18,19)
InChIKeyGOXRIEGUKYKFFH-UHFFFAOYSA-N
MW331.20 g/mol
LogP5.12
Rot. Bonds4

About 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid

3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 107452017) has the molecular formula C14H9Cl2FO2S and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID107452017
Molecular FormulaC14H9Cl2FO2S
Molecular Weight331.20 g/mol
Exact Mass329.97
IUPAC Name3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H9Cl2FO2S/c15-10-2-1-3-11(16)13(10)20-7-9-6-8(14(18)19)4-5-12(9)17/h1-6H,7H2,(H,18,19)
InChIKeyGOXRIEGUKYKFFH-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.20
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
3-[(2,3-difluorophenyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80556469
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942
3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid (CID 107452017) is 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CSc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is GOXRIEGUKYKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FO2S/c15-10-2-1-3-11(16)13(10)20-7-9-6-8(14(18)19)4-5-12(9)17/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 331.20 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).