3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

C16H17F6O7S- — CID 140854905

IUPAC3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=COC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H18F6O7S/c17-15(18,19)14(16(20,21)22,7-30(25,26)27)29-11(24)12-2-9-1-10(3-12)5-13(4-9,6-12)28-8-23/h8-10H,1-7H2,(H,25,26,27)/p-1
InChIKeyGHKXCVOXIJIIDQ-UHFFFAOYSA-M
MW467.36 g/mol
LogP2.45
Rot. Bonds6

About 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854905) has the molecular formula C16H17F6O7S- and a molecular weight of 467.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854905
Molecular FormulaC16H17F6O7S-
Molecular Weight467.36 g/mol
Exact Mass467.06
IUPAC Name3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESO=COC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C16H18F6O7S/c17-15(18,19)14(16(20,21)22,7-30(25,26)27)29-11(24)12-2-9-1-10(3-12)5-13(4-9,6-12)28-8-23/h8-10H,1-7H2,(H,25,26,27)/p-1
InChIKeyGHKXCVOXIJIIDQ-UHFFFAOYSA-M
XLogP2.45
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 176634927
3,3,3-trifluoro-2-methyl-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
CID 161184650
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
1,1-difluoro-2-[2-[(3-formyloxy-1-adamantyl)oxy]acetyl]oxyethanesulfonic acid
CID 58091901
2-(bicyclo[2.2.1]heptane-2-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445699
3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 176634931
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate
CID 158982271
2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 170531215
2-(cyclohexanecarbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 59445735
3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140854905) is 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is O=COC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is GHKXCVOXIJIIDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F6O7S/c17-15(18,19)14(16(20,21)22,7-30(25,26)27)29-11(24)12-2-9-1-10(3-12)5-13(4-9,6-12)28-8-23/h8-10H,1-7H2,(H,25,26,27)/p-1.
What are the key properties of 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate?
3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 467.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-formyloxyadamantane-1-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).