[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate

C16H20F3N3O3S — CID 6105556

IUPAC[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
SMILESCCCCCCC/C(=C\n1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H20F3N3O3S/c1-2-3-4-5-6-9-13(25-26(23,24)16(17,18)19)12-22-15-11-8-7-10-14(15)20-21-22/h7-8,10-12H,2-6,9H2,1H3/b13-12+
InChIKeyDUCRYSWQQSPNHZ-OUKQBFOZSA-N
MW391.42 g/mol
LogP4.46
Rot. Bonds9

About [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate

[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 6105556) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
PubChem CID6105556
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate
SMILESCCCCCCC/C(=C\n1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H20F3N3O3S/c1-2-3-4-5-6-9-13(25-26(23,24)16(17,18)19)12-22-15-11-8-7-10-14(15)20-21-22/h7-8,10-12H,2-6,9H2,1H3/b13-12+
InChIKeyDUCRYSWQQSPNHZ-OUKQBFOZSA-N
XLogP4.46
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 5898156
(1E)-1-(1H-1,2,3-Benzotriazol-1-yl)-4,4-dimethylpent-1-en-2-yl trifluoromethanesulfonate
CID 5907526
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
CID 134870924
Gold;1-methylbenzotriazole;trifluoromethanesulfonate;triphenylphosphane
CID 177856140
1-(2,2-Difluoro-1-methoxyethyl)benzotriazole
CID 66810087
1,2-Dimethylbenzotriazol-1-ium;methane;trifluoromethanesulfonate
CID 157970119
1-(Decoxymethyl)benzotriazole
CID 15637671
11-(1h-Benzo[d][1,2,3]triazol-1-yl)undecan-1-ol
CID 129696662
1-(benzotriazol-1-yl)-1-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pentan-2-one
CID 3634227
[1-(Benzotriazol-1-yl)-4,6,6-trimethylhept-1-en-2-yl] trifluoromethanesulfonate
CID 3698809
[1-(Benzotriazol-1-ylmethylene)-3,3-dimethyl-butyl] trifluoromethanesulfonate
CID 3732726
[2-(Benzotriazol-1-yl)-1-(2-methylphenyl)ethenyl] trifluoromethanesulfonate
CID 3776193

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate (CID 6105556) is [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate is CCCCCCC/C(=C\n1nnc2ccccc21)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is DUCRYSWQQSPNHZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-2-3-4-5-6-9-13(25-26(23,24)16(17,18)19)12-22-15-11-8-7-10-14(15)20-21-22/h7-8,10-12H,2-6,9H2,1H3/b13-12+.
What are the key properties of [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate?
[(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 391.42 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzotriazol-1-yl)non-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 6105556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).