1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid

C15H18F6O6S — CID 118651847

IUPAC1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
SMILESO=C(OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)C12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C15H18F6O6S/c16-14(17,18)13(15(19,20)21,28(24,25)26)6-27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12/h7-10,22H,1-6H2,(H,24,25,26)
InChIKeyANVFJLVFSNJBKO-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.47
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid (PubChem CID 118651847) has the molecular formula C15H18F6O6S and a molecular weight of 440.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
PubChem CID118651847
Molecular FormulaC15H18F6O6S
Molecular Weight440.36 g/mol
Exact Mass440.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
SMILESO=C(OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)C12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C15H18F6O6S/c16-14(17,18)13(15(19,20)21,28(24,25)26)6-27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12/h7-10,22H,1-6H2,(H,24,25,26)
InChIKeyANVFJLVFSNJBKO-UHFFFAOYSA-N
XLogP2.47
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-[[2-(1-adamantyl)acetyl]oxymethyl]-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 130402849
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118265137
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89408594
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate
CID 89280250
6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
CID 163938780
1,1-difluoro-2-oxo-2-[2,2,3,3-tetrafluoro-4-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyloxy)butoxy]ethanesulfonic acid
CID 121464149
1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 130312904
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid (CID 118651847) is 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid is O=C(OCC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)C12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid?
The InChIKey is ANVFJLVFSNJBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O6S/c16-14(17,18)13(15(19,20)21,28(24,25)26)6-27-11(23)12-3-7-1-8(4-12)10(22)9(2-7)5-12/h7-10,22H,1-6H2,(H,24,25,26).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid has a molecular weight of 440.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid is sourced from PubChem (CID 118651847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).