1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid

C14H16F2O9S — CID 155235987

IUPAC1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
SMILESO=C(OCOC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H16F2O9S/c15-14(16,26(20,21)22)11(18)23-6-24-12(19)25-13-3-7-1-8(4-13)10(17)9(2-7)5-13/h7-9H,1-6H2,(H,20,21,22)
InChIKeyBCJHQRJOZBUXBK-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.27
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid (PubChem CID 155235987) has the molecular formula C14H16F2O9S and a molecular weight of 398.34 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
PubChem CID155235987
Molecular FormulaC14H16F2O9S
Molecular Weight398.34 g/mol
Exact Mass398.05
IUPAC Name1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
SMILESO=C(OCOC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H16F2O9S/c15-14(16,26(20,21)22)11(18)23-6-24-12(19)25-13-3-7-1-8(4-13)10(17)9(2-7)5-13/h7-9H,1-6H2,(H,20,21,22)
InChIKeyBCJHQRJOZBUXBK-UHFFFAOYSA-N
XLogP1.27
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
1,1-difluoro-2-[3-hydroxy-3-methyl-4-oxo-4-[(4-oxo-1-adamantyl)oxy]butan-2-yl]oxy-2-oxoethanesulfonic acid
CID 89409803
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
1,1-difluoro-2-oxo-2-[2-oxo-2-[(4-oxo-1-tricyclo[3.3.1.03,7]nonanyl)oxy]ethoxy]ethanesulfonic acid
CID 163698270
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 2,2-difluoro-2-phenylmethoxycarbonyloxysulfonylacetate
CID 170191340
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid (CID 155235987) is 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid is O=C(OCOC(=O)C(F)(F)S(=O)(=O)O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid?
The InChIKey is BCJHQRJOZBUXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O9S/c15-14(16,26(20,21)22)11(18)23-6-24-12(19)25-13-3-7-1-8(4-13)10(17)9(2-7)5-13/h7-9H,1-6H2,(H,20,21,22).
What are the key properties of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid has a molecular weight of 398.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid is sourced from PubChem (CID 155235987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).