ethoxy ethanesulfonate

C4H10O4S — CID 87989900

IUPACethoxy ethanesulfonate
SMILESCCOOS(=O)(=O)CC
InChIInChI=1S/C4H10O4S/c1-3-7-8-9(5,6)4-2/h3-4H2,1-2H3
InChIKeyLEBRQTODERLAMO-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.30
Rot. Bonds4

About ethoxy ethanesulfonate

ethoxy ethanesulfonate (PubChem CID 87989900) has the molecular formula C4H10O4S and a molecular weight of 154.19 g/mol. Its IUPAC name is ethoxy ethanesulfonate.

Molecular Properties

Compound Nameethoxy ethanesulfonate
PubChem CID87989900
Molecular FormulaC4H10O4S
Molecular Weight154.19 g/mol
Exact Mass154.03
IUPAC Nameethoxy ethanesulfonate
SMILESCCOOS(=O)(=O)CC
InChIInChI=1S/C4H10O4S/c1-3-7-8-9(5,6)4-2/h3-4H2,1-2H3
InChIKeyLEBRQTODERLAMO-UHFFFAOYSA-N
XLogP0.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 162169073
CID 162169073
diethoxy sulfate;ethanol
CID 88510897
sodium;ethoxyethane;ethoxy sulfate
CID 88747488
ethoxy prop-2-enyl sulfate
CID 87065036
azane;ethoxyperoxyethane;sulfuric acid
CID 175377897
CID 88731684
CID 88731684
CID 87817922
CID 87817922
CID 86744803
CID 86744803
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate
CID 141029816
calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride
CID 175529963
2-aminoethanol;ethoxy prop-2-enyl sulfate
CID 90391642

Frequently Asked Questions

What is the IUPAC name of ethoxy ethanesulfonate?
The IUPAC name of ethoxy ethanesulfonate (CID 87989900) is ethoxy ethanesulfonate.
What is the SMILES notation for ethoxy ethanesulfonate?
The canonical SMILES for ethoxy ethanesulfonate is CCOOS(=O)(=O)CC.
What is the InChIKey of ethoxy ethanesulfonate?
The InChIKey is LEBRQTODERLAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S/c1-3-7-8-9(5,6)4-2/h3-4H2,1-2H3.
What are the key properties of ethoxy ethanesulfonate?
ethoxy ethanesulfonate has a molecular weight of 154.19 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy ethanesulfonate is sourced from PubChem (CID 87989900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).