3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid

C12H16O5S — CID 82180534

IUPAC3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
SMILESCc1cccc(OCCS(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C12H16O5S/c1-10-3-2-4-11(9-10)17-6-8-18(15,16)7-5-12(13)14/h2-4,9H,5-8H2,1H3,(H,13,14)
InChIKeyVUONLFZOZHGXEB-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.26
Rot. Bonds7

About 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid

3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid (PubChem CID 82180534) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
PubChem CID82180534
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
SMILESCc1cccc(OCCS(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C12H16O5S/c1-10-3-2-4-11(9-10)17-6-8-18(15,16)7-5-12(13)14/h2-4,9H,5-8H2,1H3,(H,13,14)
InChIKeyVUONLFZOZHGXEB-UHFFFAOYSA-N
XLogP1.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
CID 82180795
1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone
CID 94780477
4-(3-methylphenoxy)butanoyl bromide
CID 21330549
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-[butyl-[2-(3-methylphenoxy)ethyl]amino]propanoic acid
CID 82329411
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
CID 94805069

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid?
The IUPAC name of 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid (CID 82180534) is 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid?
The canonical SMILES for 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid is Cc1cccc(OCCS(=O)(=O)CCC(=O)O)c1.
What is the InChIKey of 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid?
The InChIKey is VUONLFZOZHGXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-10-3-2-4-11(9-10)17-6-8-18(15,16)7-5-12(13)14/h2-4,9H,5-8H2,1H3,(H,13,14).
What are the key properties of 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid?
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 82180534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).