1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid

C11H18F2O6S — CID 90266549

IUPAC1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid
SMILESCC1(OC(=O)CCOCC(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C11H18F2O6S/c1-10(5-2-3-6-10)19-9(14)4-7-18-8-11(12,13)20(15,16)17/h2-8H2,1H3,(H,15,16,17)
InChIKeyVJHICGRKGJZJBL-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.75
Rot. Bonds7

About 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid

1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid (PubChem CID 90266549) has the molecular formula C11H18F2O6S and a molecular weight of 316.32 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid
PubChem CID90266549
Molecular FormulaC11H18F2O6S
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid
SMILESCC1(OC(=O)CCOCC(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C11H18F2O6S/c1-10(5-2-3-6-10)19-9(14)4-7-18-8-11(12,13)20(15,16)17/h2-8H2,1H3,(H,15,16,17)
InChIKeyVJHICGRKGJZJBL-UHFFFAOYSA-N
XLogP1.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid (CID 90266549) is 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid is CC1(OC(=O)CCOCC(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid?
The InChIKey is VJHICGRKGJZJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O6S/c1-10(5-2-3-6-10)19-9(14)4-7-18-8-11(12,13)20(15,16)17/h2-8H2,1H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid?
1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid has a molecular weight of 316.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(1-methylcyclopentyl)oxy-3-oxopropoxy]ethanesulfonic acid is sourced from PubChem (CID 90266549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).