1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid

C10H14F2O7S — CID 87412421

IUPAC1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C10H14F2O7S/c1-9(4-2-3-5-9)19-7(13)6-18-8(14)10(11,12)20(15,16)17/h2-6H2,1H3,(H,15,16,17)
InChIKeyHEOIZNPEYQDRFU-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.89
Rot. Bonds5

About 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 87412421) has the molecular formula C10H14F2O7S and a molecular weight of 316.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
PubChem CID87412421
Molecular FormulaC10H14F2O7S
Molecular Weight316.28 g/mol
Exact Mass316.04
IUPAC Name1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESCC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CCCC1
InChIInChI=1S/C10H14F2O7S/c1-9(4-2-3-5-9)19-7(13)6-18-8(14)10(11,12)20(15,16)17/h2-6H2,1H3,(H,15,16,17)
InChIKeyHEOIZNPEYQDRFU-UHFFFAOYSA-N
XLogP0.89
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 87412421) is 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid is CC1(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)CCCC1.
What is the InChIKey of 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
The InChIKey is HEOIZNPEYQDRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O7S/c1-9(4-2-3-5-9)19-7(13)6-18-8(14)10(11,12)20(15,16)17/h2-6H2,1H3,(H,15,16,17).
What are the key properties of 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 316.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87412421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).