1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid

C16H19F5O6S — CID 118861919

IUPAC1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=C1C2CC3CC1CC(C(=O)OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C16H19F5O6S/c17-15(18,19)11(16(20,21)28(24,25)26)1-2-27-13(23)14-5-8-3-9(6-14)12(22)10(4-8)7-14/h8-11H,1-7H2,(H,24,25,26)
InChIKeySQWYRZGRGNUDPV-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.97
Rot. Bonds6

About 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid

1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid (PubChem CID 118861919) has the molecular formula C16H19F5O6S and a molecular weight of 434.38 g/mol. Its IUPAC name is 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
PubChem CID118861919
Molecular FormulaC16H19F5O6S
Molecular Weight434.38 g/mol
Exact Mass434.08
IUPAC Name1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=C1C2CC3CC1CC(C(=O)OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C16H19F5O6S/c17-15(18,19)11(16(20,21)28(24,25)26)1-2-27-13(23)14-5-8-3-9(6-14)12(22)10(4-8)7-14/h8-11H,1-7H2,(H,24,25,26)
InChIKeySQWYRZGRGNUDPV-UHFFFAOYSA-N
XLogP2.97
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonic acid
CID 88856240
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
CID 163510133
3-fluoropentyl adamantane-1-carboxylate
CID 131973007
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid (CID 118861919) is 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid is O=C1C2CC3CC1CC(C(=O)OCCC(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid?
The InChIKey is SQWYRZGRGNUDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O6S/c17-15(18,19)11(16(20,21)28(24,25)26)1-2-27-13(23)14-5-8-3-9(6-14)12(22)10(4-8)7-14/h8-11H,1-7H2,(H,24,25,26).
What are the key properties of 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid?
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid has a molecular weight of 434.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid is sourced from PubChem (CID 118861919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).