2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

C17H24F4O6S — CID 122518340

IUPAC2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=C(OCCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24F4O6S/c18-16(19,17(20,21)28(23,24)25)27-4-2-1-3-26-14(22)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2,(H,23,24,25)
InChIKeyYFGJWLKYXASHKC-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.62
Rot. Bonds9

About 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid

2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 122518340) has the molecular formula C17H24F4O6S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
PubChem CID122518340
Molecular FormulaC17H24F4O6S
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
SMILESO=C(OCCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24F4O6S/c18-16(19,17(20,21)28(23,24)25)27-4-2-1-3-26-14(22)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2,(H,23,24,25)
InChIKeyYFGJWLKYXASHKC-UHFFFAOYSA-N
XLogP3.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
CID 163492168
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
5-bromopentyl adamantane-1-carboxylate
CID 102110457
tridecyl adamantane-1-carboxylate
CID 585445
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
CID 163938780
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The IUPAC name of 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid (CID 122518340) is 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid.
What is the SMILES notation for 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The canonical SMILES for 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is O=C(OCCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
The InChIKey is YFGJWLKYXASHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4O6S/c18-16(19,17(20,21)28(23,24)25)27-4-2-1-3-26-14(22)15-8-11-5-12(9-15)7-13(6-11)10-15/h11-13H,1-10H2,(H,23,24,25).
What are the key properties of 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid?
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 432.43 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 122518340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).