2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid

C9H16O5S — CID 59704027

IUPAC2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16O5S/c1-9(2,8(10)11)15(12,13)7-3-5-14-6-4-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyRWDWRTRFMFPMBU-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.44
Rot. Bonds3

About 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid

2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid (PubChem CID 59704027) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid
PubChem CID59704027
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C9H16O5S/c1-9(2,8(10)11)15(12,13)7-3-5-14-6-4-7/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyRWDWRTRFMFPMBU-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid (CID 59704027) is 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid is CC(C)(C(=O)O)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid?
The InChIKey is RWDWRTRFMFPMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-9(2,8(10)11)15(12,13)7-3-5-14-6-4-7/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid?
2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid has a molecular weight of 236.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(oxan-4-ylsulfonyl)propanoic acid is sourced from PubChem (CID 59704027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).