2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid

C14H18O5S — CID 117239668

IUPAC2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
SMILESO=C(O)C(COc1ccccc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18O5S/c15-14(16)13(10-19-12-4-2-1-3-5-12)11-6-8-20(17,18)9-7-11/h1-5,11,13H,6-10H2,(H,15,16)
InChIKeyFEHPEHIIDUJDOG-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.59
Rot. Bonds5

About 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid

2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid (PubChem CID 117239668) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
PubChem CID117239668
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
SMILESO=C(O)C(COc1ccccc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18O5S/c15-14(16)13(10-19-12-4-2-1-3-5-12)11-6-8-20(17,18)9-7-11/h1-5,11,13H,6-10H2,(H,15,16)
InChIKeyFEHPEHIIDUJDOG-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239796
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
CID 117238466
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(1-ethylpyrrolidin-3-yl)-3-phenoxypropanoic acid
CID 117238296
3-(4-chlorophenoxy)-2-cyclobutylpropanoic acid
CID 117245736
2-cyclobutyl-3-(3-methylphenoxy)propanoic acid
CID 117245719
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid
CID 117239787
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
2-cyclobutyl-3-(2-hydroxyphenoxy)propanoic acid
CID 117245713
2-cyclopropyl-3-(2-fluorophenoxy)propanoic acid
CID 117245498

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid (CID 117239668) is 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid is O=C(O)C(COc1ccccc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid?
The InChIKey is FEHPEHIIDUJDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-14(16)13(10-19-12-4-2-1-3-5-12)11-6-8-20(17,18)9-7-11/h1-5,11,13H,6-10H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid?
2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid is sourced from PubChem (CID 117239668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).