3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid

C14H10F2O2S — CID 105402276

IUPAC3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H10F2O2S/c15-11-4-9(5-12(16)7-11)8-19-13-3-1-2-10(6-13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyXZTNBJYRXSVKLK-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.96
Rot. Bonds4

About 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid

3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 105402276) has the molecular formula C14H10F2O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
PubChem CID105402276
Molecular FormulaC14H10F2O2S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1cccc(SCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H10F2O2S/c15-11-4-9(5-12(16)7-11)8-19-13-3-1-2-10(6-13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyXZTNBJYRXSVKLK-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102765931
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
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1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
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3-(2-methylpropylsulfanyl)benzoic acid
CID 22487103
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
3-[(5-chloropyrazin-2-yl)methylsulfanyl]benzoic acid
CID 103053968
2-[2-[(3-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 113314396
3-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]benzoic acid;3-[[3,5-bis(hydroxymethyl)phenyl]methylsulfanyl]benzoic acid;[3-(bromomethyl)-5-(hydroxymethyl)phenyl]methanol;methane;3-sulfanylbenzoic acid
CID 167648240
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid (CID 105402276) is 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1cccc(SCc2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is XZTNBJYRXSVKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2S/c15-11-4-9(5-12(16)7-11)8-19-13-3-1-2-10(6-13)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid?
3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 105402276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).