3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid

C13H16O5S — CID 117457795

IUPAC3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(OC2CS(=O)(=O)C2)c1)C(=O)O
InChIInChI=1S/C13H16O5S/c1-9(13(14)15)5-10-3-2-4-11(6-10)18-12-7-19(16,17)8-12/h2-4,6,9,12H,5,7-8H2,1H3,(H,14,15)
InChIKeyRBMSJWUODUBUMD-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.13
Rot. Bonds5

About 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid

3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid (PubChem CID 117457795) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
PubChem CID117457795
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(OC2CS(=O)(=O)C2)c1)C(=O)O
InChIInChI=1S/C13H16O5S/c1-9(13(14)15)5-10-3-2-4-11(6-10)18-12-7-19(16,17)8-12/h2-4,6,9,12H,5,7-8H2,1H3,(H,14,15)
InChIKeyRBMSJWUODUBUMD-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
CID 144899368
3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid
CID 117459443
CID 67530586
CID 67530586
3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
CID 175118835
1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine
CID 117421847
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 144899336
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117391642
cyclopropane;3-[3-[[3-(2-methoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 144899354
4-(3-ethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60877831

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid (CID 117457795) is 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid is CC(Cc1cccc(OC2CS(=O)(=O)C2)c1)C(=O)O.
What is the InChIKey of 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid?
The InChIKey is RBMSJWUODUBUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-9(13(14)15)5-10-3-2-4-11(6-10)18-12-7-19(16,17)8-12/h2-4,6,9,12H,5,7-8H2,1H3,(H,14,15).
What are the key properties of 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid?
3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 117457795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).