3-(3-methylsulfonyloxyphenyl)propanoic acid

C10H12O5S — CID 51072050

IUPAC3-(3-methylsulfonyloxyphenyl)propanoic acid
SMILESCS(=O)(=O)Oc1cccc(CCC(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-16(13,14)15-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyMEKNOMNMKJBSKQ-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.04
Rot. Bonds5

About 3-(3-methylsulfonyloxyphenyl)propanoic acid

3-(3-methylsulfonyloxyphenyl)propanoic acid (PubChem CID 51072050) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(3-methylsulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylsulfonyloxyphenyl)propanoic acid
PubChem CID51072050
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-(3-methylsulfonyloxyphenyl)propanoic acid
SMILESCS(=O)(=O)Oc1cccc(CCC(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-16(13,14)15-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyMEKNOMNMKJBSKQ-UHFFFAOYSA-N
XLogP1.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[methylsulfonyl-[(4-phenoxyphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376114
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
cyclopropane;3-(3-iodosulfanyloxyphenyl)propanoic acid
CID 143789205
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
CID 42669661
2-methyl-2-[3-[3-(4-methylsulfonyloxyphenoxy)propyl]phenoxy]propanoic acid
CID 58857341
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
[3-(2-amino-2-phenylethyl)phenyl] methanesulfonate
CID 25032930

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonyloxyphenyl)propanoic acid?
The IUPAC name of 3-(3-methylsulfonyloxyphenyl)propanoic acid (CID 51072050) is 3-(3-methylsulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-methylsulfonyloxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-methylsulfonyloxyphenyl)propanoic acid is CS(=O)(=O)Oc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-(3-methylsulfonyloxyphenyl)propanoic acid?
The InChIKey is MEKNOMNMKJBSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-16(13,14)15-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12).
What are the key properties of 3-(3-methylsulfonyloxyphenyl)propanoic acid?
3-(3-methylsulfonyloxyphenyl)propanoic acid has a molecular weight of 244.27 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 51072050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).