2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid

C14H18O6S — CID 117239796

IUPAC2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
SMILESO=C(O)C(COc1ccc(O)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18O6S/c15-11-1-3-12(4-2-11)20-9-13(14(16)17)10-5-7-21(18,19)8-6-10/h1-4,10,13,15H,5-9H2,(H,16,17)
InChIKeyLHLBKFAKBKLEFV-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.30
Rot. Bonds5

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

2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid (PubChem CID 117239796) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
PubChem CID117239796
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
SMILESO=C(O)C(COc1ccc(O)cc1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18O6S/c15-11-1-3-12(4-2-11)20-9-13(14(16)17)10-5-7-21(18,19)8-6-10/h1-4,10,13,15H,5-9H2,(H,16,17)
InChIKeyLHLBKFAKBKLEFV-UHFFFAOYSA-N
XLogP1.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
2-(1-ethylpiperidin-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239836
4-[3-amino-2-(1,1-dioxothian-4-yl)propoxy]phenol
CID 117239371
4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
CID 117237935
3-(4-chlorophenoxy)-2-cyclobutylpropanoic acid
CID 117245736
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
CID 117238466
3-(4-chlorophenoxy)-2-(oxan-4-yl)propanoic acid
CID 117239787
3-(4-methylphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239808
3-(4-methoxyphenoxy)-2-piperidin-4-ylpropanoic acid
CID 117239821
methyl 3-(4-hydroxyphenoxy)-2-(oxan-4-yl)propanoate
CID 117239792
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid (CID 117239796) is 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid is O=C(O)C(COc1ccc(O)cc1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid?
The InChIKey is LHLBKFAKBKLEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c15-11-1-3-12(4-2-11)20-9-13(14(16)17)10-5-7-21(18,19)8-6-10/h1-4,10,13,15H,5-9H2,(H,16,17).
What are the key properties of 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid?
2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid is sourced from PubChem (CID 117239796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).