4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate

C21H31F3O4S — CID 163492168

IUPAC4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
SMILESO=C(OCCCCC1CCCC1S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3O4S/c22-21(23,24)29(26,27)18-6-3-5-17(18)4-1-2-7-28-19(25)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-18H,1-13H2
InChIKeyCNPJJSCCWVWHEN-UHFFFAOYSA-N
MW436.54 g/mol
LogP5.02
Rot. Bonds7

About 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate

4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate (PubChem CID 163492168) has the molecular formula C21H31F3O4S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
PubChem CID163492168
Molecular FormulaC21H31F3O4S
Molecular Weight436.54 g/mol
Exact Mass436.19
IUPAC Name4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
SMILESO=C(OCCCCC1CCCC1S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31F3O4S/c22-21(23,24)29(26,27)18-6-3-5-17(18)4-1-2-7-28-19(25)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-18H,1-13H2
InChIKeyCNPJJSCCWVWHEN-UHFFFAOYSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
tridecyl adamantane-1-carboxylate
CID 585445
5-bromopentyl adamantane-1-carboxylate
CID 102110457
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
CID 163938780
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate?
The IUPAC name of 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate (CID 163492168) is 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate.
What is the SMILES notation for 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate?
The canonical SMILES for 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate is O=C(OCCCCC1CCCC1S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate?
The InChIKey is CNPJJSCCWVWHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O4S/c22-21(23,24)29(26,27)18-6-3-5-17(18)4-1-2-7-28-19(25)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-18H,1-13H2.
What are the key properties of 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate?
4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate is sourced from PubChem (CID 163492168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).