1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid

C17H24F2O7S — CID 87141641

IUPAC1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
SMILESCC(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O7S/c1-9(8-25-15(21)17(18,19)27(22,23)24)14(20)26-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h9-13H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyKCYJAVPYHLSRPN-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.40
Rot. Bonds6

About 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid (PubChem CID 87141641) has the molecular formula C17H24F2O7S and a molecular weight of 410.44 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
PubChem CID87141641
Molecular FormulaC17H24F2O7S
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Name1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
SMILESCC(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O7S/c1-9(8-25-15(21)17(18,19)27(22,23)24)14(20)26-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h9-13H,3-8H2,1-2H3,(H,22,23,24)
InChIKeyKCYJAVPYHLSRPN-UHFFFAOYSA-N
XLogP2.40
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.40
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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Related Compounds

1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948
2-[[3,5-dihydroxy-7-[2-[2-[(2-methyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88946612
2-[2-[[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88946587
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372446
2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 89418741

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid (CID 87141641) is 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid is CC(COC(=O)C(F)(F)S(=O)(=O)O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
The InChIKey is KCYJAVPYHLSRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O7S/c1-9(8-25-15(21)17(18,19)27(22,23)24)14(20)26-16(2)12-4-10-3-11(6-12)7-13(16)5-10/h9-13H,3-8H2,1-2H3,(H,22,23,24).
What are the key properties of 1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid has a molecular weight of 410.44 g/mol, XLogP of 2.40, 6 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-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 87141641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).