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

C14H16F3N3O3S — CID 134870924

IUPAC[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
SMILESCCCCC/C(=C\n1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-2-3-4-7-11(23-24(21,22)14(15,16)17)10-20-13-9-6-5-8-12(13)18-19-20/h5-6,8-10H,2-4,7H2,1H3/b11-10+
InChIKeyLGJWIIQTAIPBLT-ZHACJKMWSA-N
MW363.36 g/mol
LogP3.68
Rot. Bonds7

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

[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 134870924) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
PubChem CID134870924
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate
SMILESCCCCC/C(=C\n1nnc2ccccc21)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-2-3-4-7-11(23-24(21,22)14(15,16)17)10-20-13-9-6-5-8-12(13)18-19-20/h5-6,8-10H,2-4,7H2,1H3/b11-10+
InChIKeyLGJWIIQTAIPBLT-ZHACJKMWSA-N
XLogP3.68
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.68
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

1-Hexylbenzotriazole
CID 4202453
2-(1H-1,2,3-benzotriazol-1-yl)ethane-1-sulfonyl fluoride
CID 5200975
[(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)non-1-en-2-yl] trifluoromethanesulfonate
CID 6105556
3-Methyl-2,1,3-benzothiadiazol-3-ium;trifluoromethanesulfonate
CID 168334008
1-(5,5-Difluorohexyl)benzotriazole
CID 177850237
Gold;1-methylbenzotriazole;trifluoromethanesulfonate;triphenylphosphane
CID 177856140
1-((r,s)-1-Methoxy-pentyl)-1h-benzotriazole
CID 3720190
1-[(Z)-hex-1-enyl]benzotriazole
CID 134912487
1-Prop-1-enylbenzotriazole
CID 3743877
1-(Benzotriazol-1-yl)-2,2,3,3,4,4,5,5-octafluoropentan-1-ol
CID 3649851

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate (CID 134870924) is [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate is CCCCC/C(=C\n1nnc2ccccc21)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is LGJWIIQTAIPBLT-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-2-3-4-7-11(23-24(21,22)14(15,16)17)10-20-13-9-6-5-8-12(13)18-19-20/h5-6,8-10H,2-4,7H2,1H3/b11-10+.
What are the key properties of [(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate?
[(E)-1-(benzotriazol-1-yl)hept-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 363.36 g/mol, XLogP of 3.68, 7 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)hept-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134870924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).