4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid

C13H17FO5S — CID 106988391

IUPAC4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
SMILESCOCCOCC(O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FO5S/c1-18-4-5-19-7-10(15)8-20-12-6-9(13(16)17)2-3-11(12)14/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyOQNKTXKESPMRDW-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.64
Rot. Bonds9

About 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid

4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid (PubChem CID 106988391) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
PubChem CID106988391
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
SMILESCOCCOCC(O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FO5S/c1-18-4-5-19-7-10(15)8-20-12-6-9(13(16)17)2-3-11(12)14/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyOQNKTXKESPMRDW-UHFFFAOYSA-N
XLogP1.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992356
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557139
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
2-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylpyridine-3-carboxylic acid
CID 106988349
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
1-(2-methoxyethoxy)-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 106992405
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid (CID 106988391) is 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid is COCCOCC(O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid?
The InChIKey is OQNKTXKESPMRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-18-4-5-19-7-10(15)8-20-12-6-9(13(16)17)2-3-11(12)14/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid?
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid has a molecular weight of 304.34 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid is sourced from PubChem (CID 106988391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).