2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid

C13H22F2O6S — CID 163525602

IUPAC2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid
SMILESCCC1(OC(=O)C(C)COCC(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C13H22F2O6S/c1-3-12(6-4-5-7-12)21-11(16)10(2)8-20-9-13(14,15)22(17,18)19/h10H,3-9H2,1-2H3,(H,17,18,19)
InChIKeyDOMNEYCQYKVIQD-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.39
Rot. Bonds8

About 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid

2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid (PubChem CID 163525602) has the molecular formula C13H22F2O6S and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid
PubChem CID163525602
Molecular FormulaC13H22F2O6S
Molecular Weight344.38 g/mol
Exact Mass344.11
IUPAC Name2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid
SMILESCCC1(OC(=O)C(C)COCC(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C13H22F2O6S/c1-3-12(6-4-5-7-12)21-11(16)10(2)8-20-9-13(14,15)22(17,18)19/h10H,3-9H2,1-2H3,(H,17,18,19)
InChIKeyDOMNEYCQYKVIQD-UHFFFAOYSA-N
XLogP2.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
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-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid (CID 163525602) is 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid is CCC1(OC(=O)C(C)COCC(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is DOMNEYCQYKVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O6S/c1-3-12(6-4-5-7-12)21-11(16)10(2)8-20-9-13(14,15)22(17,18)19/h10H,3-9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid?
2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 344.38 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethylcyclopentyl)oxy-2-methyl-3-oxopropoxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 163525602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).