2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid

C12H16O6S — CID 63074684

IUPAC2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
SMILESCCOC(COc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C12H16O6S/c1-3-17-11(12(13)14)8-18-9-5-4-6-10(7-9)19(2,15)16/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyNRDCJIFGKUKYGS-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.96
Rot. Bonds7

About 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid

2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid (PubChem CID 63074684) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
PubChem CID63074684
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid
SMILESCCOC(COc1cccc(S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C12H16O6S/c1-3-17-11(12(13)14)8-18-9-5-4-6-10(7-9)19(2,15)16/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyNRDCJIFGKUKYGS-UHFFFAOYSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-3-phenoxypropanoic acid
CID 63074298
3-(3-bromophenoxy)-2-ethoxypropanoic acid
CID 63074820
2-ethoxy-3-(3-methylsulfonylphenoxy)propan-1-amine
CID 63070637
1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
CID 66223828
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
3-(2,3-dihydro-1H-inden-5-yloxy)-2-ethoxypropanoic acid
CID 63072782
[2-hydroxy-3-(3-methylsulfonylphenoxy)propyl] carbamate
CID 175231524
2-methyl-3-(3-methylsulfonylphenoxy)propanethioamide
CID 43807014
2-ethoxy-3-(4-propoxyphenoxy)propanoic acid
CID 63074316
3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
(2R)-1-(3-methylsulfonylphenoxy)-3-phenylmethoxypropan-2-ol
CID 167872482
2-ethoxy-3-[4-(hydroxymethyl)phenoxy]propanoic acid
CID 63073122

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid?
The IUPAC name of 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid (CID 63074684) is 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid?
The canonical SMILES for 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid is CCOC(COc1cccc(S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid?
The InChIKey is NRDCJIFGKUKYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c1-3-17-11(12(13)14)8-18-9-5-4-6-10(7-9)19(2,15)16/h4-7,11H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid?
2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(3-methylsulfonylphenoxy)propanoic acid is sourced from PubChem (CID 63074684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).