dioxan-4-yl ethanesulfonate

C6H12O5S — CID 175221375

IUPACdioxan-4-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1CCOOC1
InChIInChI=1S/C6H12O5S/c1-2-12(7,8)11-6-3-4-9-10-5-6/h6H,2-5H2,1H3
InChIKeyWDQSPFHFIWNMDK-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.07
Rot. Bonds3

About dioxan-4-yl ethanesulfonate

dioxan-4-yl ethanesulfonate (PubChem CID 175221375) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is dioxan-4-yl ethanesulfonate.

Molecular Properties

Compound Namedioxan-4-yl ethanesulfonate
PubChem CID175221375
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Namedioxan-4-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1CCOOC1
InChIInChI=1S/C6H12O5S/c1-2-12(7,8)11-6-3-4-9-10-5-6/h6H,2-5H2,1H3
InChIKeyWDQSPFHFIWNMDK-UHFFFAOYSA-N
XLogP0.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxan-4-yl ethanesulfonate?
The IUPAC name of dioxan-4-yl ethanesulfonate (CID 175221375) is dioxan-4-yl ethanesulfonate.
What is the SMILES notation for dioxan-4-yl ethanesulfonate?
The canonical SMILES for dioxan-4-yl ethanesulfonate is CCS(=O)(=O)OC1CCOOC1.
What is the InChIKey of dioxan-4-yl ethanesulfonate?
The InChIKey is WDQSPFHFIWNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-2-12(7,8)11-6-3-4-9-10-5-6/h6H,2-5H2,1H3.
What are the key properties of dioxan-4-yl ethanesulfonate?
dioxan-4-yl ethanesulfonate has a molecular weight of 196.22 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxan-4-yl ethanesulfonate is sourced from PubChem (CID 175221375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).