2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid

C13H17FO6S — CID 103179876

IUPAC2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
SMILESCOCCCOCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FO6S/c1-19-5-2-6-20-7-8-21(17,18)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyGUTGAADWYAPLAE-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.35
Rot. Bonds9

About 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid

2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid (PubChem CID 103179876) has the molecular formula C13H17FO6S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
PubChem CID103179876
Molecular FormulaC13H17FO6S
Molecular Weight320.34 g/mol
Exact Mass320.07
IUPAC Name2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
SMILESCOCCCOCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FO6S/c1-19-5-2-6-20-7-8-21(17,18)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyGUTGAADWYAPLAE-UHFFFAOYSA-N
XLogP1.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
4-[2-(3-methoxypropoxy)ethylsulfonyl]aniline
CID 103182208
2-fluoro-5-(6-hydroxyhexylsulfonyl)benzoic acid
CID 107704282
5-(2-butoxyethylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81451743
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
2-chloro-3-fluoro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 81460955
2-chloro-3-fluoro-5-(4-methoxybutylsulfonyl)benzoic acid
CID 104648189
1-fluoro-4-[2-(2-methoxyethoxy)ethylsulfonyl]benzene
CID 64716694
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid (CID 103179876) is 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid is COCCCOCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
The InChIKey is GUTGAADWYAPLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO6S/c1-19-5-2-6-20-7-8-21(17,18)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 103179876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).