1,3-dioxan-5-yl methanesulfonate

C5H10O5S — CID 87145113

IUPAC1,3-dioxan-5-yl methanesulfonate
SMILESCS(=O)(=O)OC1COCOC1
InChIInChI=1S/C5H10O5S/c1-11(6,7)10-5-2-8-4-9-3-5/h5H,2-4H2,1H3
InChIKeyLJNPOQQQTCIQCW-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.66
Rot. Bonds2

About 1,3-dioxan-5-yl methanesulfonate

1,3-dioxan-5-yl methanesulfonate (PubChem CID 87145113) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 1,3-dioxan-5-yl methanesulfonate.

Molecular Properties

Compound Name1,3-dioxan-5-yl methanesulfonate
PubChem CID87145113
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name1,3-dioxan-5-yl methanesulfonate
SMILESCS(=O)(=O)OC1COCOC1
InChIInChI=1S/C5H10O5S/c1-11(6,7)10-5-2-8-4-9-3-5/h5H,2-4H2,1H3
InChIKeyLJNPOQQQTCIQCW-UHFFFAOYSA-N
XLogP-0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.66
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 1,3-dioxan-5-yl methanesulfonate?
The IUPAC name of 1,3-dioxan-5-yl methanesulfonate (CID 87145113) is 1,3-dioxan-5-yl methanesulfonate.
What is the SMILES notation for 1,3-dioxan-5-yl methanesulfonate?
The canonical SMILES for 1,3-dioxan-5-yl methanesulfonate is CS(=O)(=O)OC1COCOC1.
What is the InChIKey of 1,3-dioxan-5-yl methanesulfonate?
The InChIKey is LJNPOQQQTCIQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-11(6,7)10-5-2-8-4-9-3-5/h5H,2-4H2,1H3.
What are the key properties of 1,3-dioxan-5-yl methanesulfonate?
1,3-dioxan-5-yl methanesulfonate has a molecular weight of 182.20 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-5-yl methanesulfonate is sourced from PubChem (CID 87145113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).