2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid

C13H18O6S — CID 105354487

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCOc1ccc(OC)cc1
InChIInChI=1S/C13H18O6S/c1-3-12(13(14)15)20(16,17)9-8-19-11-6-4-10(18-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGISMVHGHKVPQDZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.35
Rot. Bonds8

About 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid

2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid (PubChem CID 105354487) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid
PubChem CID105354487
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)CCOc1ccc(OC)cc1
InChIInChI=1S/C13H18O6S/c1-3-12(13(14)15)20(16,17)9-8-19-11-6-4-10(18-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyGISMVHGHKVPQDZ-UHFFFAOYSA-N
XLogP1.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
2-ethylsulfonyl-1-(4-methoxyphenyl)butan-1-one
CID 102549663
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
[(3S)-3-[2-(4-methoxyphenoxy)ethylsulfonyl]-4-methylsulfonyloxybutyl] methanesulfonate
CID 98531443
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
5-methoxy-2-(2-propan-2-ylsulfonylethoxy)benzoic acid
CID 106721778
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
2-[butan-2-yl-[2-(4-methoxyphenoxy)ethyl]amino]acetic acid
CID 60833895
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
2-[3-(4-methoxyphenoxy)propylsulfinyl]propanoic acid
CID 123103873

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid (CID 105354487) is 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid is CCC(C(=O)O)S(=O)(=O)CCOc1ccc(OC)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid?
The InChIKey is GISMVHGHKVPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6S/c1-3-12(13(14)15)20(16,17)9-8-19-11-6-4-10(18-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid?
2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfonyl]butanoic acid is sourced from PubChem (CID 105354487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).