[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

C17H22F6O6S2 — CID 58193480

IUPAC[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCC(C)C(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C17H22F6O6S2/c1-9(2)13(29-14(24)7-12-6-10-3-4-11(12)5-10)8-15(30(25,26)16(18,19)20)31(27,28)17(21,22)23/h3-4,9-13,15H,5-8H2,1-2H3
InChIKeyPCCIZWRDXOIAEP-UHFFFAOYSA-N
MW500.48 g/mol
LogP3.74
Rot. Bonds8

About [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate

[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (PubChem CID 58193480) has the molecular formula C17H22F6O6S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.

Molecular Properties

Compound Name[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
PubChem CID58193480
Molecular FormulaC17H22F6O6S2
Molecular Weight500.48 g/mol
Exact Mass500.08
IUPAC Name[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
SMILESCC(C)C(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)CC1CC2C=CC1C2
InChIInChI=1S/C17H22F6O6S2/c1-9(2)13(29-14(24)7-12-6-10-3-4-11(12)5-10)8-15(30(25,26)16(18,19)20)31(27,28)17(21,22)23/h3-4,9-13,15H,5-8H2,1-2H3
InChIKeyPCCIZWRDXOIAEP-UHFFFAOYSA-N
XLogP3.74
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,5-bis(trifluoromethylsulfonyl)pentan-2-yl 3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 58193541
2-cyclopentylpropan-2-yl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172716812
2-(2-bicyclo[2.2.1]hept-5-enylmethoxymethyl)-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
CID 87174622
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1-trifluoromethanesulfonamide;chloromethane
CID 160966528
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 99134593
2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-N,4-dimethylpentanamide
CID 43792150
2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
CID 98166105
2-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
CID 98166104
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The IUPAC name of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate (CID 58193480) is [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate.
What is the SMILES notation for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The canonical SMILES for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is CC(C)C(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)CC1CC2C=CC1C2.
What is the InChIKey of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
The InChIKey is PCCIZWRDXOIAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O6S2/c1-9(2)13(29-14(24)7-12-6-10-3-4-11(12)5-10)8-15(30(25,26)16(18,19)20)31(27,28)17(21,22)23/h3-4,9-13,15H,5-8H2,1-2H3.
What are the key properties of [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate?
[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate has a molecular weight of 500.48 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate is sourced from PubChem (CID 58193480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).