1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid

C12H18F2O5S — CID 163832255

IUPAC1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESC=C1CCC1C[C@@](C)(CC)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O5S/c1-4-11(3,7-9-6-5-8(9)2)19-10(15)12(13,14)20(16,17)18/h9H,2,4-7H2,1,3H3,(H,16,17,18)/t9?,11-/m1/s1
InChIKeyOEQFLMAZJZOMQR-HCCKASOXSA-N
MW312.33 g/mol
LogP2.54
Rot. Bonds6

About 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 163832255) has the molecular formula C12H18F2O5S and a molecular weight of 312.33 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid
PubChem CID163832255
Molecular FormulaC12H18F2O5S
Molecular Weight312.33 g/mol
Exact Mass312.08
IUPAC Name1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid
SMILESC=C1CCC1C[C@@](C)(CC)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H18F2O5S/c1-4-11(3,7-9-6-5-8(9)2)19-10(15)12(13,14)20(16,17)18/h9H,2,4-7H2,1,3H3,(H,16,17,18)/t9?,11-/m1/s1
InChIKeyOEQFLMAZJZOMQR-HCCKASOXSA-N
XLogP2.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
1,1-difluoro-2-oxo-2-piperidin-4-yloxyethanesulfonic acid
CID 89393960
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
CID 129190016
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
1,1-difluoro-2-oxo-2-triethylsilyloxyethanesulfonic acid
CID 157431021
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 126603895
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360604

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid (CID 163832255) is 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid is C=C1CCC1C[C@@](C)(CC)OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid?
The InChIKey is OEQFLMAZJZOMQR-HCCKASOXSA-N. The full InChI is InChI=1S/C12H18F2O5S/c1-4-11(3,7-9-6-5-8(9)2)19-10(15)12(13,14)20(16,17)18/h9H,2,4-7H2,1,3H3,(H,16,17,18)/t9?,11-/m1/s1.
What are the key properties of 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid?
1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 312.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2R)-2-methyl-1-(2-methylidenecyclobutyl)butan-2-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 163832255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).