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

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Related Compounds

3-Methyl-2-furoic acid
CID 78127
4-({[(2-Carboxy-3-furyl)methyl]thio}methyl)-5-methyl-2-furoic acid
CID 877434
3-((Phenylsulfanyl)methyl)furan-2-carboxylic acid
CID 9361740
4-{[(2-Carboxy-2-methylethyl)sulfanyl]methyl}-5-methylfuran-2-carboxylic acid
CID 25190437
5-{[(3-Methylbenzyl)sulfonyl]methyl}-2-furoic acid
CID 3241507
ST069970
CID 4440694
3-Ethylfuran-2-carboxylic acid
CID 11194378
5-Methanesulfonylfuran-2-carboxylic acid
CID 54592816
Methyl 3-((chlorosulfonyl)methyl)furan-2-carboxylate
CID 43810745
4-Methanesulfonylfuran-2-carboxylic acid
CID 138040877
5-[(Benzylsulfonyl)methyl]-2-furoic acid
CID 737811
4-{[(1-Carboxyethyl)sulfanyl]methyl}-5-methyl-2-furoic acid
CID 2883783

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).