2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one

C11H16O6S — CID 106726702

IUPAC2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one
SMILESCC(C)S(=O)(=O)CCOc1coc(CO)cc1=O
InChIInChI=1S/C11H16O6S/c1-8(2)18(14,15)4-3-16-11-7-17-9(6-12)5-10(11)13/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyDEJKZLMAPRCREW-UHFFFAOYSA-N
MW276.31 g/mol
LogP0.33
Rot. Bonds6

About 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one

2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one (PubChem CID 106726702) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one
PubChem CID106726702
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one
SMILESCC(C)S(=O)(=O)CCOc1coc(CO)cc1=O
InChIInChI=1S/C11H16O6S/c1-8(2)18(14,15)4-3-16-11-7-17-9(6-12)5-10(11)13/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyDEJKZLMAPRCREW-UHFFFAOYSA-N
XLogP0.33
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-hydroxyethoxy)-2-(hydroxymethyl)pyran-4-one
CID 79872385
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
5-(difluoromethoxy)-2-(hydroxymethyl)pyran-4-one
CID 79873294
2-(hydroxymethyl)-5-[5-(2-propylphenoxy)pentoxy]pyran-4-one
CID 10308881
2-(hydroxymethyl)-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 71683737
2-(hydroxymethyl)-5-[2-(oxolan-2-yl)ethoxy]pyran-4-one
CID 79873018
[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 107738877
2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxy-N-(2-methoxyethyl)propanamide
CID 79869298
1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732643
5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 106726358
(NE)-N-[1-[5-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethylidene]hydroxylamine
CID 106725527

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one (CID 106726702) is 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one is CC(C)S(=O)(=O)CCOc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one?
The InChIKey is DEJKZLMAPRCREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c1-8(2)18(14,15)4-3-16-11-7-17-9(6-12)5-10(11)13/h5,7-8,12H,3-4,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one?
2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one has a molecular weight of 276.31 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one is sourced from PubChem (CID 106726702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).