2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate

C12H16O8S2 — CID 154151348

IUPAC2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(COS(C)(=O)=O)Oc2ccccc2O1
InChIInChI=1S/C12H16O8S2/c1-21(13,14)17-8-7-12(9-18-22(2,15)16)19-10-5-3-4-6-11(10)20-12/h3-6H,7-9H2,1-2H3
InChIKeyCLUKSDXRKWQPCV-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.50
Rot. Bonds7

About 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate

2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate (PubChem CID 154151348) has the molecular formula C12H16O8S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate
PubChem CID154151348
Molecular FormulaC12H16O8S2
Molecular Weight352.39 g/mol
Exact Mass352.03
IUPAC Name2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(COS(C)(=O)=O)Oc2ccccc2O1
InChIInChI=1S/C12H16O8S2/c1-21(13,14)17-8-7-12(9-18-22(2,15)16)19-10-5-3-4-6-11(10)20-12/h3-6H,7-9H2,1-2H3
InChIKeyCLUKSDXRKWQPCV-UHFFFAOYSA-N
XLogP0.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[15,16,16-tris(methylsulfonyloxymethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl methanesulfonate
CID 12868730
2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
3-(2-fluoro-2,3-dihydro-1-benzofuran-3-yl)propyl methanesulfonate
CID 18975752
2-[2-[N-[2-(2-methylsulfonyloxyethoxy)ethyl]anilino]ethoxy]ethyl methanesulfonate
CID 89334381
2-[benzyl(ethyl)amino]ethyl methanesulfonate
CID 87874420
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
2-(3-methyldiazirin-3-yl)ethyl methanesulfonate
CID 11148054
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate (CID 154151348) is 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(COS(C)(=O)=O)Oc2ccccc2O1.
What is the InChIKey of 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate?
The InChIKey is CLUKSDXRKWQPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8S2/c1-21(13,14)17-8-7-12(9-18-22(2,15)16)19-10-5-3-4-6-11(10)20-12/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate?
2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate has a molecular weight of 352.39 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfonyloxymethyl)-1,3-benzodioxol-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 154151348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).