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

C14H11FO2S — CID 2462926

IUPAC2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccccc1F
InChIInChI=1S/C14H11FO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyPTQQBHWWGZQWAO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.82
Rot. Bonds4

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

2-[(2-fluorophenyl)methylsulfanyl]benzoic acid (PubChem CID 2462926) has the molecular formula C14H11FO2S and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
PubChem CID2462926
Molecular FormulaC14H11FO2S
Molecular Weight262.31 g/mol
Exact Mass262.05
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccccc1F
InChIInChI=1S/C14H11FO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKeyPTQQBHWWGZQWAO-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
CID 114929984
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
CID 22784520
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
N-[2-(ethylamino)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]benzamide
CID 9489358
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
CID 62699326
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid (CID 2462926) is 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
The InChIKey is PTQQBHWWGZQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid?
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 2462926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).