2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate

C9H13F2O5S- — CID 177105952

IUPAC2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)C(F)(F)S(=O)(=O)[O-])CCCC1
InChIInChI=1S/C9H14F2O5S/c1-2-8(5-3-4-6-8)16-7(12)9(10,11)17(13,14)15/h2-6H2,1H3,(H,13,14,15)/p-1
InChIKeySLWRRFSDRFGOHX-UHFFFAOYSA-M
MW271.26 g/mol
LogP1.39
Rot. Bonds4

About 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate

2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 177105952) has the molecular formula C9H13F2O5S- and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate
PubChem CID177105952
Molecular FormulaC9H13F2O5S-
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC1(OC(=O)C(F)(F)S(=O)(=O)[O-])CCCC1
InChIInChI=1S/C9H14F2O5S/c1-2-8(5-3-4-6-8)16-7(12)9(10,11)17(13,14)15/h2-6H2,1H3,(H,13,14,15)/p-1
InChIKeySLWRRFSDRFGOHX-UHFFFAOYSA-M
XLogP1.39
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.39
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-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate (CID 177105952) is 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate is CCC1(OC(=O)C(F)(F)S(=O)(=O)[O-])CCCC1.
What is the InChIKey of 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is SLWRRFSDRFGOHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14F2O5S/c1-2-8(5-3-4-6-8)16-7(12)9(10,11)17(13,14)15/h2-6H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate?
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 271.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 177105952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).