3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid

C12H16O7S — CID 116686614

IUPAC3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C12H16O7S/c1-12(2,3)19-9(13)7-20(16,17)6-8-4-5-18-10(8)11(14)15/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyYDRVFBHFPDZXGV-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.23
Rot. Bonds5

About 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid

3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid (PubChem CID 116686614) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
PubChem CID116686614
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Cc1ccoc1C(=O)O
InChIInChI=1S/C12H16O7S/c1-12(2,3)19-9(13)7-20(16,17)6-8-4-5-18-10(8)11(14)15/h4-5H,6-7H2,1-3H3,(H,14,15)
InChIKeyYDRVFBHFPDZXGV-UHFFFAOYSA-N
XLogP1.23
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
3-(propan-2-ylsulfonylmethyl)furan-2-carboxylic acid
CID 60872303
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
tert-butyl 2-[(2-amino-4-fluorophenyl)methylsulfonyl]acetate
CID 116687271
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210
tert-butyl 2-[(2-amino-4-bromophenyl)methylsulfonyl]acetate
CID 114382146
6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903850
tert-butyl 2-[[4-(aminomethyl)-2-chlorophenyl]methylsulfonyl]acetate
CID 102670663
tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
CID 116688148
3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid (CID 116686614) is 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid is CC(C)(C)OC(=O)CS(=O)(=O)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid?
The InChIKey is YDRVFBHFPDZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c1-12(2,3)19-9(13)7-20(16,17)6-8-4-5-18-10(8)11(14)15/h4-5H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid?
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid has a molecular weight of 304.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 116686614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).