4,7-dimethylnon-4-enyl trifluoromethanesulfonate

C12H21F3O3S — CID 158110996

IUPAC4,7-dimethylnon-4-enyl trifluoromethanesulfonate
SMILESCCC(C)CC=C(C)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O3S/c1-4-10(2)7-8-11(3)6-5-9-18-19(16,17)12(13,14)15/h8,10H,4-7,9H2,1-3H3
InChIKeyBAPWWEMSIWNYLN-UHFFFAOYSA-N
MW302.36 g/mol
LogP4.02
Rot. Bonds8

About 4,7-dimethylnon-4-enyl trifluoromethanesulfonate

4,7-dimethylnon-4-enyl trifluoromethanesulfonate (PubChem CID 158110996) has the molecular formula C12H21F3O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4,7-dimethylnon-4-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4,7-dimethylnon-4-enyl trifluoromethanesulfonate
PubChem CID158110996
Molecular FormulaC12H21F3O3S
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC Name4,7-dimethylnon-4-enyl trifluoromethanesulfonate
SMILESCCC(C)CC=C(C)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O3S/c1-4-10(2)7-8-11(3)6-5-9-18-19(16,17)12(13,14)15/h8,10H,4-7,9H2,1-3H3
InChIKeyBAPWWEMSIWNYLN-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethylnon-4-enyl trifluoromethanesulfonate?
The IUPAC name of 4,7-dimethylnon-4-enyl trifluoromethanesulfonate (CID 158110996) is 4,7-dimethylnon-4-enyl trifluoromethanesulfonate.
What is the SMILES notation for 4,7-dimethylnon-4-enyl trifluoromethanesulfonate?
The canonical SMILES for 4,7-dimethylnon-4-enyl trifluoromethanesulfonate is CCC(C)CC=C(C)CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4,7-dimethylnon-4-enyl trifluoromethanesulfonate?
The InChIKey is BAPWWEMSIWNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O3S/c1-4-10(2)7-8-11(3)6-5-9-18-19(16,17)12(13,14)15/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 4,7-dimethylnon-4-enyl trifluoromethanesulfonate?
4,7-dimethylnon-4-enyl trifluoromethanesulfonate has a molecular weight of 302.36 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethylnon-4-enyl trifluoromethanesulfonate is sourced from PubChem (CID 158110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).