methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate

C8H14O4S — CID 164853148

IUPACmethyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1CC2(COC2)C1
InChIInChI=1S/C8H14O4S/c1-11-13(9,10)4-7-2-8(3-7)5-12-6-8/h7H,2-6H2,1H3
InChIKeyLNMXNOIXCZVZFN-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.39
Rot. Bonds3

About methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate

methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate (PubChem CID 164853148) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate.

Molecular Properties

Compound Namemethyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate
PubChem CID164853148
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1CC2(COC2)C1
InChIInChI=1S/C8H14O4S/c1-11-13(9,10)4-7-2-8(3-7)5-12-6-8/h7H,2-6H2,1H3
InChIKeyLNMXNOIXCZVZFN-UHFFFAOYSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-(Methoxymethyl)cyclobutyl)methanesulfonyl chloride
CID 122163175
1-(3-Methyloxetan-3-yl)propane-2-sulfonic acid
CID 87530874
3-(3-Methyloxetan-3-yl)propane-1-sulfonic acid
CID 87530875
2-Oxaspiro[3.3]heptan-6-ylmethanesulfonic acid
CID 153966984
2-Oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate
CID 156501056
2-Oxaspiro[3.3]heptane-6-sulfonyl chloride
CID 176401902
[1-(Methoxymethyl)-3-methylcyclobutyl]methanesulfonyl chloride
CID 177800443

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate?
The IUPAC name of methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate (CID 164853148) is methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate.
What is the SMILES notation for methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate?
The canonical SMILES for methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate is COS(=O)(=O)CC1CC2(COC2)C1.
What is the InChIKey of methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate?
The InChIKey is LNMXNOIXCZVZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-11-13(9,10)4-7-2-8(3-7)5-12-6-8/h7H,2-6H2,1H3.
What are the key properties of methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate?
methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate has a molecular weight of 206.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxaspiro[3.3]heptan-6-ylmethanesulfonate is sourced from PubChem (CID 164853148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).