5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

C17H22F6O6S2 — CID 58193541

IUPAC5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)CCC1CC2C=CC1C2
InChIInChI=1S/C17H22F6O6S2/c1-10(29-14(24)6-5-13-9-11-3-4-12(13)8-11)2-7-15(30(25,26)16(18,19)20)31(27,28)17(21,22)23/h3-4,10-13,15H,2,5-9H2,1H3
InChIKeyQABGCFSTMUVLHF-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.89
Rot. Bonds9

About 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (PubChem CID 58193541) has the molecular formula C17H22F6O6S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.

Molecular Properties

Compound Name5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
PubChem CID58193541
Molecular FormulaC17H22F6O6S2
Molecular Weight500.48 g/mol
Exact Mass500.08
IUPAC Name5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)CCC1CC2C=CC1C2
InChIInChI=1S/C17H22F6O6S2/c1-10(29-14(24)6-5-13-9-11-3-4-12(13)8-11)2-7-15(30(25,26)16(18,19)20)31(27,28)17(21,22)23/h3-4,10-13,15H,2,5-9H2,1H3
InChIKeyQABGCFSTMUVLHF-UHFFFAOYSA-N
XLogP3.89
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The IUPAC name of 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (CID 58193541) is 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.
What is the SMILES notation for 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The canonical SMILES for 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is CC(CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)CCC1CC2C=CC1C2.
What is the InChIKey of 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The InChIKey is QABGCFSTMUVLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O6S2/c1-10(29-14(24)6-5-13-9-11-3-4-12(13)8-11)2-7-15(30(25,26)16(18,19)20)31(27,28)17(21,22)23/h3-4,10-13,15H,2,5-9H2,1H3.
What are the key properties of 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate has a molecular weight of 500.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is sourced from PubChem (CID 58193541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).