2-(oxan-3-ylsulfonyl)butanoic acid

C9H16O5S — CID 107134773

IUPAC2-(oxan-3-ylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C1CCCOC1
InChIInChI=1S/C9H16O5S/c1-2-8(9(10)11)15(12,13)7-4-3-5-14-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyWVKCVLDEENASBC-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.44
Rot. Bonds4

About 2-(oxan-3-ylsulfonyl)butanoic acid

2-(oxan-3-ylsulfonyl)butanoic acid (PubChem CID 107134773) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(oxan-3-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(oxan-3-ylsulfonyl)butanoic acid
PubChem CID107134773
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(oxan-3-ylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C1CCCOC1
InChIInChI=1S/C9H16O5S/c1-2-8(9(10)11)15(12,13)7-4-3-5-14-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyWVKCVLDEENASBC-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

2-(oxan-3-ylsulfonyl)propan-1-amine
CID 107138207
2-(oxan-3-yl)butanoic acid
CID 82411862
(2R)-2-acetamido-3-(oxan-3-ylsulfonyl)propanoic acid
CID 107774971
2-methyl-1-(oxan-3-ylsulfonyl)propan-2-amine
CID 107138212
2-[hydroxy(oxan-3-yl)methyl]butanoic acid
CID 63740789
N-propan-2-yloxane-3-sulfonamide
CID 130684869
ethyl 2-cyclohexylsulfonylbutanoate
CID 64660670
(3S)-oxane-3-sulfonyl fluoride
CID 124710027
N-methyloxane-3-sulfonamide
CID 69039393
2-sulfamoylbutanoic acid
CID 21241990
3-(oxan-3-yl)pentan-2-one
CID 107135367
2-(oxan-3-ylmethylsulfamoyl)propanoic acid
CID 61457739

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-ylsulfonyl)butanoic acid?
The IUPAC name of 2-(oxan-3-ylsulfonyl)butanoic acid (CID 107134773) is 2-(oxan-3-ylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(oxan-3-ylsulfonyl)butanoic acid?
The canonical SMILES for 2-(oxan-3-ylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-ylsulfonyl)butanoic acid?
The InChIKey is WVKCVLDEENASBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-2-8(9(10)11)15(12,13)7-4-3-5-14-6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(oxan-3-ylsulfonyl)butanoic acid?
2-(oxan-3-ylsulfonyl)butanoic acid has a molecular weight of 236.29 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-ylsulfonyl)butanoic acid is sourced from PubChem (CID 107134773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).