2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid

C11H20O5S — CID 59267894

IUPAC2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid
SMILESCC1(CS(=O)(=O)C(C)(C)C(=O)O)CCOCC1
InChIInChI=1S/C11H20O5S/c1-10(2,9(12)13)17(14,15)8-11(3)4-6-16-7-5-11/h4-8H2,1-3H3,(H,12,13)
InChIKeyJKNAUFAKOZMUSH-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.08
Rot. Bonds4

About 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid

2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid (PubChem CID 59267894) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid
PubChem CID59267894
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid
SMILESCC1(CS(=O)(=O)C(C)(C)C(=O)O)CCOCC1
InChIInChI=1S/C11H20O5S/c1-10(2,9(12)13)17(14,15)8-11(3)4-6-16-7-5-11/h4-8H2,1-3H3,(H,12,13)
InChIKeyJKNAUFAKOZMUSH-UHFFFAOYSA-N
XLogP1.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid (CID 59267894) is 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid is CC1(CS(=O)(=O)C(C)(C)C(=O)O)CCOCC1.
What is the InChIKey of 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid?
The InChIKey is JKNAUFAKOZMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-10(2,9(12)13)17(14,15)8-11(3)4-6-16-7-5-11/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid?
2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid has a molecular weight of 264.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methyloxan-4-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 59267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).