2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid

C13H22O6S — CID 146442201

IUPAC2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6S/c1-8-7-13(8,9(14)15)20(17,18)12(5,6)10(16)19-11(2,3)4/h8H,7H2,1-6H3,(H,14,15)
InChIKeyZLXQURVOVICBGY-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.38
Rot. Bonds4

About 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid

2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid (PubChem CID 146442201) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
PubChem CID146442201
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6S/c1-8-7-13(8,9(14)15)20(17,18)12(5,6)10(16)19-11(2,3)4/h8H,7H2,1-6H3,(H,14,15)
InChIKeyZLXQURVOVICBGY-UHFFFAOYSA-N
XLogP1.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid (CID 146442201) is 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid is CC1CC1(C(=O)O)S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is ZLXQURVOVICBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-8-7-13(8,9(14)15)20(17,18)12(5,6)10(16)19-11(2,3)4/h8H,7H2,1-6H3,(H,14,15).
What are the key properties of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 146442201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).