2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid

C14H18O5S — CID 59331329

IUPAC2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCO2)C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-20(17,18)12-6-4-10(5-7-12)13(14(15)16)9-11-3-2-8-19-11/h4-7,11,13H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyAMNLRPRMQPZIBO-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.83
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid

2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid (PubChem CID 59331329) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
PubChem CID59331329
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCO2)C(=O)O)cc1
InChIInChI=1S/C14H18O5S/c1-20(17,18)12-6-4-10(5-7-12)13(14(15)16)9-11-3-2-8-19-11/h4-7,11,13H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyAMNLRPRMQPZIBO-UHFFFAOYSA-N
XLogP1.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfanylphenyl)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 21051842
(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
CID 66908618
2-methoxy-5-[1-(4-methylsulfonylphenyl)-2-(oxolan-2-yl)ethyl]-1H-pyrrole
CID 141298039
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176
3-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylpropanoic acid
CID 65157429
1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95758235
1-(4-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 60797370
2-(2,4-dichlorophenyl)-3-(oxan-2-yl)propanoic acid
CID 142974376
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
CID 79436331

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid (CID 59331329) is 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid is CS(=O)(=O)c1ccc(C(CC2CCCO2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid?
The InChIKey is AMNLRPRMQPZIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-20(17,18)12-6-4-10(5-7-12)13(14(15)16)9-11-3-2-8-19-11/h4-7,11,13H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid?
2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 59331329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).