methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate

C16H22O5S — CID 87729275

IUPACmethyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H22O5S/c1-19-22(17,18)13-15(14-5-3-2-4-6-14)7-9-16(10-8-15)20-11-12-21-16/h2-6H,7-13H2,1H3
InChIKeyGIEYILSKTQYELJ-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.22
Rot. Bonds4

About methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate

methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate (PubChem CID 87729275) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate
PubChem CID87729275
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1(c2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H22O5S/c1-19-22(17,18)13-15(14-5-3-2-4-6-14)7-9-16(10-8-15)20-11-12-21-16/h2-6H,7-13H2,1H3
InChIKeyGIEYILSKTQYELJ-UHFFFAOYSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate?
The IUPAC name of methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate (CID 87729275) is methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate.
What is the SMILES notation for methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate?
The canonical SMILES for methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate is COS(=O)(=O)CC1(c2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate?
The InChIKey is GIEYILSKTQYELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-19-22(17,18)13-15(14-5-3-2-4-6-14)7-9-16(10-8-15)20-11-12-21-16/h2-6H,7-13H2,1H3.
What are the key properties of methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate?
methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate has a molecular weight of 326.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)methanesulfonate is sourced from PubChem (CID 87729275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).