trioxolan-4-yl ethanesulfonate

C4H8O6S — CID 174998764

IUPACtrioxolan-4-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1COOO1
InChIInChI=1S/C4H8O6S/c1-2-11(5,6)9-4-3-7-10-8-4/h4H,2-3H2,1H3
InChIKeyKYXCZVNXXIPCQX-UHFFFAOYSA-N
MW184.17 g/mol
LogP-0.43
Rot. Bonds3

About trioxolan-4-yl ethanesulfonate

trioxolan-4-yl ethanesulfonate (PubChem CID 174998764) has the molecular formula C4H8O6S and a molecular weight of 184.17 g/mol. Its IUPAC name is trioxolan-4-yl ethanesulfonate.

Molecular Properties

Compound Nametrioxolan-4-yl ethanesulfonate
PubChem CID174998764
Molecular FormulaC4H8O6S
Molecular Weight184.17 g/mol
Exact Mass184.00
IUPAC Nametrioxolan-4-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1COOO1
InChIInChI=1S/C4H8O6S/c1-2-11(5,6)9-4-3-7-10-8-4/h4H,2-3H2,1H3
InChIKeyKYXCZVNXXIPCQX-UHFFFAOYSA-N
XLogP-0.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 trioxolan-4-yl ethanesulfonate?
The IUPAC name of trioxolan-4-yl ethanesulfonate (CID 174998764) is trioxolan-4-yl ethanesulfonate.
What is the SMILES notation for trioxolan-4-yl ethanesulfonate?
The canonical SMILES for trioxolan-4-yl ethanesulfonate is CCS(=O)(=O)OC1COOO1.
What is the InChIKey of trioxolan-4-yl ethanesulfonate?
The InChIKey is KYXCZVNXXIPCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O6S/c1-2-11(5,6)9-4-3-7-10-8-4/h4H,2-3H2,1H3.
What are the key properties of trioxolan-4-yl ethanesulfonate?
trioxolan-4-yl ethanesulfonate has a molecular weight of 184.17 g/mol, XLogP of -0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trioxolan-4-yl ethanesulfonate is sourced from PubChem (CID 174998764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).