5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid

C12H13FO5S — CID 170822194

IUPAC5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILESCC(=O)SCC(O)C(O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H13FO5S/c1-6(14)19-5-10(15)11(16)7-2-3-9(13)8(4-7)12(17)18/h2-4,10-11,15-16H,5H2,1H3,(H,17,18)
InChIKeyRMPRQWBUWBRMRC-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.20
Rot. Bonds5

About 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid

5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid (PubChem CID 170822194) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
PubChem CID170822194
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Name5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILESCC(=O)SCC(O)C(O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H13FO5S/c1-6(14)19-5-10(15)11(16)7-2-3-9(13)8(4-7)12(17)18/h2-4,10-11,15-16H,5H2,1H3,(H,17,18)
InChIKeyRMPRQWBUWBRMRC-UHFFFAOYSA-N
XLogP1.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
CID 170822942
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
S-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822451

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid (CID 170822194) is 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid is CC(=O)SCC(O)C(O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The InChIKey is RMPRQWBUWBRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c1-6(14)19-5-10(15)11(16)7-2-3-9(13)8(4-7)12(17)18/h2-4,10-11,15-16H,5H2,1H3,(H,17,18).
What are the key properties of 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid is sourced from PubChem (CID 170822194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).