1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid

C14H18F2O8S — CID 121404214

IUPAC1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
SMILESO=C(COC1C2CC3CC(C2)C(=O)OC1C3)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H18F2O8S/c15-14(16,25(19,20)21)6-23-11(17)5-22-12-8-1-7-2-9(4-8)13(18)24-10(12)3-7/h7-10,12H,1-6H2,(H,19,20,21)
InChIKeyUOBGTVRBJBMHAX-UHFFFAOYSA-N
MW384.35 g/mol
LogP0.76
Rot. Bonds6

About 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid (PubChem CID 121404214) has the molecular formula C14H18F2O8S and a molecular weight of 384.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
PubChem CID121404214
Molecular FormulaC14H18F2O8S
Molecular Weight384.35 g/mol
Exact Mass384.07
IUPAC Name1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid
SMILESO=C(COC1C2CC3CC(C2)C(=O)OC1C3)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C14H18F2O8S/c15-14(16,25(19,20)21)6-23-11(17)5-22-12-8-1-7-2-9(4-8)13(18)24-10(12)3-7/h7-10,12H,1-6H2,(H,19,20,21)
InChIKeyUOBGTVRBJBMHAX-UHFFFAOYSA-N
XLogP0.76
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2,3,3-tetramethylbutanoate
CID 170181304
2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 89393676
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
CID 70331698
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 162078010
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
CID 129263937
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
sodium;bis(diphenyl(trifluoromethyl)sulfanium);bis(2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfonate);bromide
CID 159241247
[2,5-dioxo-5-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]pentyl] 2,2-dimethylbutanoate;2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 167629000
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
CID 88899749
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid (CID 121404214) is 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid is O=C(COC1C2CC3CC(C2)C(=O)OC1C3)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid?
The InChIKey is UOBGTVRBJBMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O8S/c15-14(16,25(19,20)21)6-23-11(17)5-22-12-8-1-7-2-9(4-8)13(18)24-10(12)3-7/h7-10,12H,1-6H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid has a molecular weight of 384.35 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 121404214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).