2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid

C15H13FO2S — CID 82177981

IUPAC2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSCc1ccccc1F
InChIInChI=1S/C15H13FO2S/c16-14-8-4-2-6-12(14)10-19-9-11-5-1-3-7-13(11)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyRRQCLOFWJKMWPY-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.96
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid

2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid (PubChem CID 82177981) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
PubChem CID82177981
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccccc1CSCc1ccccc1F
InChIInChI=1S/C15H13FO2S/c16-14-8-4-2-6-12(14)10-19-9-11-5-1-3-7-13(11)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyRRQCLOFWJKMWPY-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[(4-chlorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177923
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168
1-fluoro-2-[[(2-fluorophenyl)methyldisulfanyl]methyl]benzene
CID 87128685
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
2-[[2-oxo-2-(propylamino)ethyl]sulfanylmethyl]benzoic acid
CID 82178538

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid (CID 82177981) is 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid is O=C(O)c1ccccc1CSCc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid?
The InChIKey is RRQCLOFWJKMWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c16-14-8-4-2-6-12(14)10-19-9-11-5-1-3-7-13(11)15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid?
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 82177981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).