1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid

C14H22F2O8S — CID 166896000

IUPAC1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid
SMILESO=C(COC1CCC1CC1(O)CCCC1)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O8S/c15-14(16,25(20,21)22)12(18)24-11(17)8-23-10-4-3-9(10)7-13(19)5-1-2-6-13/h9-10,12,18-19H,1-8H2,(H,20,21,22)
InChIKeyBBYNHXVCMZNSSM-UHFFFAOYSA-N
MW388.39 g/mol
LogP0.82
Rot. Bonds8

About 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid

1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid (PubChem CID 166896000) has the molecular formula C14H22F2O8S and a molecular weight of 388.39 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid
PubChem CID166896000
Molecular FormulaC14H22F2O8S
Molecular Weight388.39 g/mol
Exact Mass388.10
IUPAC Name1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid
SMILESO=C(COC1CCC1CC1(O)CCCC1)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H22F2O8S/c15-14(16,25(20,21)22)12(18)24-11(17)8-23-10-4-3-9(10)7-13(19)5-1-2-6-13/h9-10,12,18-19H,1-8H2,(H,20,21,22)
InChIKeyBBYNHXVCMZNSSM-UHFFFAOYSA-N
XLogP0.82
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-hydroxy-2-[2-[[2-(1-hydroxycyclopentyl)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]acetyl]oxyethanesulfonic acid
CID 166895930
2-[2-[[5,6-bis(1-hydroxycyclopentyl)-7-thiabicyclo[2.2.1]heptan-2-yl]oxy]acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163687896
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
2-[2-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
2-[2-[[3,5-bis(3-hydroxypentan-3-yl)-1-adamantyl]oxy]acetyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895908
1,1-difluoro-2-hydroxy-2-[2-[[9-(2-hydroxypropan-2-yl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]acetyl]oxyethanesulfonic acid
CID 166895802
2-[4-(2-ethyl-2-hydroxybutyl)cyclohexanecarbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895701
2-[2,3-bis(1-hydroxycyclopentyl)cyclopropanecarbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 163658424
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
2-[5,6-bis(1-hydroxycyclopentyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carbonyl]oxy-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 166895728
1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid
CID 166895895

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid (CID 166896000) is 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid is O=C(COC1CCC1CC1(O)CCCC1)OC(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid?
The InChIKey is BBYNHXVCMZNSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O8S/c15-14(16,25(20,21)22)12(18)24-11(17)8-23-10-4-3-9(10)7-13(19)5-1-2-6-13/h9-10,12,18-19H,1-8H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid?
1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid has a molecular weight of 388.39 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxy-2-[2-[2-[(1-hydroxycyclopentyl)methyl]cyclobutyl]oxyacetyl]oxyethanesulfonic acid is sourced from PubChem (CID 166896000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).