3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one

C15H20O5S — CID 22955389

IUPAC3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one
SMILESCCCCOCC1CC(S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C15H20O5S/c1-2-3-9-19-11-12-10-14(15(16)20-12)21(17,18)13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyUZLPMFDFVCBUHM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.96
Rot. Bonds7

About 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one

3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one (PubChem CID 22955389) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one
PubChem CID22955389
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one
SMILESCCCCOCC1CC(S(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C15H20O5S/c1-2-3-9-19-11-12-10-14(15(16)20-12)21(17,18)13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3
InChIKeyUZLPMFDFVCBUHM-UHFFFAOYSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
5-(Benzenesulfonyl)-3,3-dimethyloxolan-2-one
CID 21727499
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-(Phenylsulfonyl)butanoic acid ethyl ester
CID 15130523
5-(Benzenesulfonylmethyl)-3-hydroxy-tetrahydrofuran-2-one
CID 390944
3-(Benzenesulfonyl)oxolan-2-one
CID 12513791

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one (CID 22955389) is 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one is CCCCOCC1CC(S(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one?
The InChIKey is UZLPMFDFVCBUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-2-3-9-19-11-12-10-14(15(16)20-12)21(17,18)13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one?
3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one has a molecular weight of 312.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-(butoxymethyl)oxolan-2-one is sourced from PubChem (CID 22955389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).