3-(2-fluorophenyl)sulfanylbenzoic acid

C13H9FO2S — CID 102823756

IUPAC3-(2-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccccc2F)c1
InChIInChI=1S/C13H9FO2S/c14-11-6-1-2-7-12(11)17-10-5-3-4-9(8-10)13(15)16/h1-8H,(H,15,16)
InChIKeyZULAUGFXKWLABW-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.68
Rot. Bonds3

About 3-(2-fluorophenyl)sulfanylbenzoic acid

3-(2-fluorophenyl)sulfanylbenzoic acid (PubChem CID 102823756) has the molecular formula C13H9FO2S and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanylbenzoic acid
PubChem CID102823756
Molecular FormulaC13H9FO2S
Molecular Weight248.28 g/mol
Exact Mass248.03
IUPAC Name3-(2-fluorophenyl)sulfanylbenzoic acid
SMILESO=C(O)c1cccc(Sc2ccccc2F)c1
InChIInChI=1S/C13H9FO2S/c14-11-6-1-2-7-12(11)17-10-5-3-4-9(8-10)13(15)16/h1-8H,(H,15,16)
InChIKeyZULAUGFXKWLABW-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenyl)sulfanylbenzoic acid
CID 15727816
3-(2-formylphenyl)sulfanylbenzoic acid
CID 15132124
4-(2-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43143103
2-fluoro-6-phenylsulfanylbenzoic acid
CID 75356227
3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66086566
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 14739701
2-(3-bromophenyl)sulfanyl-6-fluorobenzoic acid
CID 79511060
3-[(2-methylphenyl)disulfanyl]benzoic acid
CID 170023229
3-ethanethioylsulfanylbenzoic acid
CID 22103911
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
5-(3-carboxyphenyl)sulfanyl-2-sulfanylbenzoic acid
CID 123636368

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanylbenzoic acid?
The IUPAC name of 3-(2-fluorophenyl)sulfanylbenzoic acid (CID 102823756) is 3-(2-fluorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-(2-fluorophenyl)sulfanylbenzoic acid is O=C(O)c1cccc(Sc2ccccc2F)c1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanylbenzoic acid?
The InChIKey is ZULAUGFXKWLABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO2S/c14-11-6-1-2-7-12(11)17-10-5-3-4-9(8-10)13(15)16/h1-8H,(H,15,16).
What are the key properties of 3-(2-fluorophenyl)sulfanylbenzoic acid?
3-(2-fluorophenyl)sulfanylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 102823756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).