4-methylpent-1-enyl trifluoromethanesulfonate

C7H11F3O3S — CID 155930605

IUPAC4-methylpent-1-enyl trifluoromethanesulfonate
SMILESCC(C)CC=COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-6(2)4-3-5-13-14(11,12)7(8,9)10/h3,5-6H,4H2,1-2H3
InChIKeyKFINEZALNKBJOY-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.41
Rot. Bonds4

About 4-methylpent-1-enyl trifluoromethanesulfonate

4-methylpent-1-enyl trifluoromethanesulfonate (PubChem CID 155930605) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 4-methylpent-1-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methylpent-1-enyl trifluoromethanesulfonate
PubChem CID155930605
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name4-methylpent-1-enyl trifluoromethanesulfonate
SMILESCC(C)CC=COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-6(2)4-3-5-13-14(11,12)7(8,9)10/h3,5-6H,4H2,1-2H3
InChIKeyKFINEZALNKBJOY-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E/Z)-1-Butenyl-trifluormethansulfonat
CID 13697273
Hex-1-enyl trifluoromethanesulfonate
CID 90914171
[(E)-pent-1-enyl] trifluoromethanesulfonate
CID 12572163
Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
t-Butylvinyl triflate
CID 129860896
[(Z)-pent-1-enyl] trifluoromethanesulfonate
CID 134897535
[(E)-3,3-dimethylbut-1-enyl] trifluoromethanesulfonate
CID 176426680
Trifluoro-methanesulfonic acid 2-methyl-but-3-enyl ester
CID 21728578
Pent-1-enyl trifluoromethanesulfonate
CID 85992837
But-1-enyl trifluoromethanesulfonate
CID 86153291
3-Methylbut-1-enyl trifluoromethanesulfonate
CID 140233110
[(E)-hex-1-enyl] trifluoromethanesulfonate
CID 141309403

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-1-enyl trifluoromethanesulfonate?
The IUPAC name of 4-methylpent-1-enyl trifluoromethanesulfonate (CID 155930605) is 4-methylpent-1-enyl trifluoromethanesulfonate.
What is the SMILES notation for 4-methylpent-1-enyl trifluoromethanesulfonate?
The canonical SMILES for 4-methylpent-1-enyl trifluoromethanesulfonate is CC(C)CC=COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methylpent-1-enyl trifluoromethanesulfonate?
The InChIKey is KFINEZALNKBJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-6(2)4-3-5-13-14(11,12)7(8,9)10/h3,5-6H,4H2,1-2H3.
What are the key properties of 4-methylpent-1-enyl trifluoromethanesulfonate?
4-methylpent-1-enyl trifluoromethanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-enyl trifluoromethanesulfonate is sourced from PubChem (CID 155930605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).