(5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate

C13H16O5S — CID 45266879

IUPAC(5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate
SMILESCC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyWJKVLVWWXMKMBD-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.73
Rot. Bonds4

About (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate

(5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate (PubChem CID 45266879) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate
PubChem CID45266879
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name(5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate
SMILESCC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1
InChIInChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyWJKVLVWWXMKMBD-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-O-(1-ethylcyclopentyl) 3-O-methyl 2-[(4-fluorophenyl)sulfonyloxymethyl]-2-methylpropanedioate
CID 58363800
3-(2-Ethyl-5-oxooxolan-2-yl)propyl 4-methylbenzenesulfonate
CID 11659876
Tert-butyl 3-(4-methylphenyl)sulfonyloxybutanoate
CID 91522955
methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate
CID 11493366
dihydro-5,5-dimethyl-3-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-2(3H)-furanone
CID 45266877
(5,5-Dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate
CID 45266880
5,5-dimethyl-3-[2-(tosyloxy)ethyl]dihydro-2(3H)-furanone
CID 51351663
3-[2-(phenylsulfonyloxy)ethyl]-5,5-dimethyldihydro-2(3H)-furanone
CID 51351680
3-{[1-(4-chlorophenylsulfonyl)oxy]ethyl}-5,5-dimethyldihydro-2(3H)-furanone
CID 51351697
Ethyl 2-(4-methylphenyl)sulfonyloxycyclopentane-1-carboxylate
CID 275637
[(3S)-5-oxooxolan-3-yl]methyl 4-methylbenzenesulfonate
CID 11032923
[(2R,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-5-oxooxolan-3-yl] acetate
CID 21789936

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate?
The IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate (CID 45266879) is (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate.
What is the SMILES notation for (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate?
The canonical SMILES for (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate is CC1(C)CC(COS(=O)(=O)c2ccccc2)C(=O)O1.
What is the InChIKey of (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate?
The InChIKey is WJKVLVWWXMKMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-13(2)8-10(12(14)18-13)9-17-19(15,16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate?
(5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate has a molecular weight of 284.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxooxolan-3-yl)methyl benzenesulfonate is sourced from PubChem (CID 45266879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).