decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C19H32F4O3S — CID 87984539

IUPACdecyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C19H32F4O3S/c1-2-3-4-5-6-7-8-9-12-26-27(24,25)19(22,23)18(20,21)17-14-15-10-11-16(17)13-15/h15-17H,2-14H2,1H3
InChIKeyAWOYLEIDQJMJDM-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.14
Rot. Bonds13

About decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87984539) has the molecular formula C19H32F4O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Namedecyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87984539
Molecular FormulaC19H32F4O3S
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Namedecyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C19H32F4O3S/c1-2-3-4-5-6-7-8-9-12-26-27(24,25)19(22,23)18(20,21)17-14-15-10-11-16(17)13-15/h15-17H,2-14H2,1H3
InChIKeyAWOYLEIDQJMJDM-UHFFFAOYSA-N
XLogP6.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1-diaminobutyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;hydrazine
CID 161300570
[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 174626281
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;2-(4-butoxy-3,5-dimethylphenyl)thiolane
CID 161113417
1,1-bis(2-bicyclo[2.2.1]heptanyl)octylphosphane
CID 66992606
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
hexyl trifluoromethanesulfonate;pyridine
CID 87250212
icosyl 1,1,12,12,12-pentafluorododecane-1-sulfonate
CID 175162578
2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91505939
(1-naphthalen-2-ylthiolan-1-yl) 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87760910
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896

Frequently Asked Questions

What is the IUPAC name of decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87984539) is decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CCCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is AWOYLEIDQJMJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F4O3S/c1-2-3-4-5-6-7-8-9-12-26-27(24,25)19(22,23)18(20,21)17-14-15-10-11-16(17)13-15/h15-17H,2-14H2,1H3.
What are the key properties of decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 416.52 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87984539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).