[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate

C15H20O7S — CID 18003674

IUPAC[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OC1CCCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O7S/c1-23(16,17)21-9-14(22-15-4-2-3-7-18-15)11-5-6-12-13(8-11)20-10-19-12/h5-6,8,14-15H,2-4,7,9-10H2,1H3
InChIKeyLXJAZGHQWMZQEO-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.98
Rot. Bonds6

About [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate

[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate (PubChem CID 18003674) has the molecular formula C15H20O7S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
PubChem CID18003674
Molecular FormulaC15H20O7S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(OC1CCCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20O7S/c1-23(16,17)21-9-14(22-15-4-2-3-7-18-15)11-5-6-12-13(8-11)20-10-19-12/h5-6,8,14-15H,2-4,7,9-10H2,1H3
InChIKeyLXJAZGHQWMZQEO-UHFFFAOYSA-N
XLogP1.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003711
3-(1,3-benzodioxol-5-yl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 90828925
[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003684
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
[(2R,3R)-2-methyl-4-methylsulfonyloxy-3-(oxan-2-yloxy)butyl] methanesulfonate
CID 10338580
[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
[1-(1,3-benzodioxol-5-yl)-4-(oxan-2-yloxy)but-2-ynyl] acetate
CID 11221249
1-(1,3-benzodioxol-5-yl)-2-cyclopentyloxyethanamine
CID 16796104
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758181

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate (CID 18003674) is [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate is CS(=O)(=O)OCC(OC1CCCCO1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
The InChIKey is LXJAZGHQWMZQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c1-23(16,17)21-9-14(22-15-4-2-3-7-18-15)11-5-6-12-13(8-11)20-10-19-12/h5-6,8,14-15H,2-4,7,9-10H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate?
[2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate has a molecular weight of 344.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-(oxan-2-yloxy)ethyl] methanesulfonate is sourced from PubChem (CID 18003674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).