1-ethylsulfonyloxyethyl ethanesulfonate

C6H14O6S2 — CID 87128362

IUPAC1-ethylsulfonyloxyethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)OS(=O)(=O)CC
InChIInChI=1S/C6H14O6S2/c1-4-13(7,8)11-6(3)12-14(9,10)5-2/h6H,4-5H2,1-3H3
InChIKeyQJMGYTVIIMPBSD-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.06
Rot. Bonds6

About 1-ethylsulfonyloxyethyl ethanesulfonate

1-ethylsulfonyloxyethyl ethanesulfonate (PubChem CID 87128362) has the molecular formula C6H14O6S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-ethylsulfonyloxyethyl ethanesulfonate.

Molecular Properties

Compound Name1-ethylsulfonyloxyethyl ethanesulfonate
PubChem CID87128362
Molecular FormulaC6H14O6S2
Molecular Weight246.31 g/mol
Exact Mass246.02
IUPAC Name1-ethylsulfonyloxyethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)OS(=O)(=O)CC
InChIInChI=1S/C6H14O6S2/c1-4-13(7,8)11-6(3)12-14(9,10)5-2/h6H,4-5H2,1-3H3
InChIKeyQJMGYTVIIMPBSD-UHFFFAOYSA-N
XLogP0.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyloxyethyl ethanesulfonate?
The IUPAC name of 1-ethylsulfonyloxyethyl ethanesulfonate (CID 87128362) is 1-ethylsulfonyloxyethyl ethanesulfonate.
What is the SMILES notation for 1-ethylsulfonyloxyethyl ethanesulfonate?
The canonical SMILES for 1-ethylsulfonyloxyethyl ethanesulfonate is CCS(=O)(=O)OC(C)OS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonyloxyethyl ethanesulfonate?
The InChIKey is QJMGYTVIIMPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6S2/c1-4-13(7,8)11-6(3)12-14(9,10)5-2/h6H,4-5H2,1-3H3.
What are the key properties of 1-ethylsulfonyloxyethyl ethanesulfonate?
1-ethylsulfonyloxyethyl ethanesulfonate has a molecular weight of 246.31 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyloxyethyl ethanesulfonate is sourced from PubChem (CID 87128362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).