2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid

C13H16O5S — CID 63558168

IUPAC2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)S(=O)(=O)C1CCOC1
InChIInChI=1S/C13H16O5S/c14-13(15)12(8-10-4-2-1-3-5-10)19(16,17)11-6-7-18-9-11/h1-5,11-12H,6-9H2,(H,14,15)
InChIKeyMOXIYBLSVOVKSC-UHFFFAOYSA-N
MW284.33 g/mol
LogP0.89
Rot. Bonds5

About 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid

2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid (PubChem CID 63558168) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
PubChem CID63558168
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)S(=O)(=O)C1CCOC1
InChIInChI=1S/C13H16O5S/c14-13(15)12(8-10-4-2-1-3-5-10)19(16,17)11-6-7-18-9-11/h1-5,11-12H,6-9H2,(H,14,15)
InChIKeyMOXIYBLSVOVKSC-UHFFFAOYSA-N
XLogP0.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
CID 62048619
3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
2-(oxan-3-ylsulfonyl)butanoic acid
CID 107134773
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
2-(cyclopentylmethylsulfonyl)-3-phenylpropanoic acid
CID 61342443
(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125120952
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554
2-cyclopropylsulfonylpropylbenzene
CID 10857102
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
oxolan-3-ylmethyl (2S)-2-amino-3-phenylpropanoate
CID 54977339
2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 120580724
(2R)-2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367062

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid (CID 63558168) is 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)S(=O)(=O)C1CCOC1.
What is the InChIKey of 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid?
The InChIKey is MOXIYBLSVOVKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c14-13(15)12(8-10-4-2-1-3-5-10)19(16,17)11-6-7-18-9-11/h1-5,11-12H,6-9H2,(H,14,15).
What are the key properties of 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid?
2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid has a molecular weight of 284.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylsulfonyl)-3-phenylpropanoic acid is sourced from PubChem (CID 63558168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).