2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid

C14H10F2O2S — CID 114929984

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1c(F)cccc1F
InChIInChI=1S/C14H10F2O2S/c15-11-5-3-6-12(16)10(11)8-19-13-7-2-1-4-9(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyNUQPBXBTZADUDR-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.96
Rot. Bonds4

About 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid

2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 114929984) has the molecular formula C14H10F2O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
PubChem CID114929984
Molecular FormulaC14H10F2O2S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1c(F)cccc1F
InChIInChI=1S/C14H10F2O2S/c15-11-5-3-6-12(16)10(11)8-19-13-7-2-1-4-9(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyNUQPBXBTZADUDR-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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
3-fluoro-2-(fluoromethyl)benzoic acid
CID 68731679
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid (CID 114929984) is 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1c(F)cccc1F.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is NUQPBXBTZADUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2S/c15-11-5-3-6-12(16)10(11)8-19-13-7-2-1-4-9(13)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid?
2-[(2,6-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 2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 114929984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).