2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid

C8H5FO3S — CID 151661377

IUPAC2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid
SMILESO=C(O)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C8H5FO3S/c9-5-1-3-6(4-2-5)13-8(12)7(10)11/h1-4H,(H,10,11)
InChIKeyQWPNBGMJYOQQDJ-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.53
Rot. Bonds1

About 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid

2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid (PubChem CID 151661377) has the molecular formula C8H5FO3S and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid
PubChem CID151661377
Molecular FormulaC8H5FO3S
Molecular Weight200.19 g/mol
Exact Mass199.99
IUPAC Name2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid
SMILESO=C(O)C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C8H5FO3S/c9-5-1-3-6(4-2-5)13-8(12)7(10)11/h1-4H,(H,10,11)
InChIKeyQWPNBGMJYOQQDJ-UHFFFAOYSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-2-ylsulfanyl-2-oxoacetic acid
CID 174985689
1-fluoro-4-[(E)-2-(4-fluorophenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 101499460
S-(4-fluorophenyl) 2-phenylpropanethioate
CID 168875639
S-(4-fluorophenyl) 2-methylideneoctanethioate
CID 11021837
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
S-phenyl 2-(4-fluorophenyl)ethanethioate
CID 135072642
5-(4-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 115491187
(4-fluorophenyl) N,N-dimethylcarbamodithioate
CID 131852205
2-(4-fluorophenyl)sulfanylacetate
CID 4115535
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
3,5-difluoro-4-(4-fluorophenyl)sulfanylbenzoic acid
CID 63184862
1-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid (CID 151661377) is 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid is O=C(O)C(=O)Sc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid?
The InChIKey is QWPNBGMJYOQQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FO3S/c9-5-1-3-6(4-2-5)13-8(12)7(10)11/h1-4H,(H,10,11).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid?
2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid has a molecular weight of 200.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid is sourced from PubChem (CID 151661377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).