2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate

C10H17F2O5S- — CID 58021571

IUPAC2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESCCCCC(CC)COC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H18F2O5S/c1-3-5-6-8(4-2)7-17-9(13)10(11,12)18(14,15)16/h8H,3-7H2,1-2H3,(H,14,15,16)/p-1
InChIKeyNADLGMLIIPKVCX-UHFFFAOYSA-M
MW287.30 g/mol
LogP1.88
Rot. Bonds8

About 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate

2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58021571) has the molecular formula C10H17F2O5S- and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58021571
Molecular FormulaC10H17F2O5S-
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate
SMILESCCCCC(CC)COC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H18F2O5S/c1-3-5-6-8(4-2)7-17-9(13)10(11,12)18(14,15)16/h8H,3-7H2,1-2H3,(H,14,15,16)/p-1
InChIKeyNADLGMLIIPKVCX-UHFFFAOYSA-M
XLogP1.88
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate (CID 58021571) is 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate is CCCCC(CC)COC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is NADLGMLIIPKVCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18F2O5S/c1-3-5-6-8(4-2)7-17-9(13)10(11,12)18(14,15)16/h8H,3-7H2,1-2H3,(H,14,15,16)/p-1.
What are the key properties of 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate?
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 287.30 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58021571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).