3-ethylsulfonyloxypropyl ethanesulfonate

C7H16O6S2 — CID 87127972

IUPAC3-ethylsulfonyloxypropyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCOS(=O)(=O)CC
InChIInChI=1S/C7H16O6S2/c1-3-14(8,9)12-6-5-7-13-15(10,11)4-2/h3-7H2,1-2H3
InChIKeyUAXDXYXGPJFTQG-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.11
Rot. Bonds8

About 3-ethylsulfonyloxypropyl ethanesulfonate

3-ethylsulfonyloxypropyl ethanesulfonate (PubChem CID 87127972) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-ethylsulfonyloxypropyl ethanesulfonate.

Molecular Properties

Compound Name3-ethylsulfonyloxypropyl ethanesulfonate
PubChem CID87127972
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name3-ethylsulfonyloxypropyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCOS(=O)(=O)CC
InChIInChI=1S/C7H16O6S2/c1-3-14(8,9)12-6-5-7-13-15(10,11)4-2/h3-7H2,1-2H3
InChIKeyUAXDXYXGPJFTQG-UHFFFAOYSA-N
XLogP0.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl ethanesulfonate
CID 19609002
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
3-(3-methylbutoxy)propyl ethanesulfonate
CID 139845315
2-(2-butoxyethoxy)ethyl ethanesulfonate
CID 139845349
3-methylbutyl ethanesulfonate
CID 139845432
butyl pentane-1-sulfonate
CID 87956203
2-ethylsulfanylethyl ethanesulfonate
CID 139906268
3-(1-methylpiperidin-1-ium-1-yl)propyl ethanesulfonate
CID 137448390
tridecyl tridecane-1-sulfonate
CID 123645713
octyl propane-1-sulfonate
CID 19702367
hexadecyl octane-1-sulfonate
CID 172859291
2-tetradecylsulfanylethyl ethanesulfonate
CID 88790035

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyloxypropyl ethanesulfonate?
The IUPAC name of 3-ethylsulfonyloxypropyl ethanesulfonate (CID 87127972) is 3-ethylsulfonyloxypropyl ethanesulfonate.
What is the SMILES notation for 3-ethylsulfonyloxypropyl ethanesulfonate?
The canonical SMILES for 3-ethylsulfonyloxypropyl ethanesulfonate is CCS(=O)(=O)OCCCOS(=O)(=O)CC.
What is the InChIKey of 3-ethylsulfonyloxypropyl ethanesulfonate?
The InChIKey is UAXDXYXGPJFTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2/c1-3-14(8,9)12-6-5-7-13-15(10,11)4-2/h3-7H2,1-2H3.
What are the key properties of 3-ethylsulfonyloxypropyl ethanesulfonate?
3-ethylsulfonyloxypropyl ethanesulfonate has a molecular weight of 260.33 g/mol, XLogP of 0.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyloxypropyl ethanesulfonate is sourced from PubChem (CID 87127972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).