4-methylpentyl trifluoromethanesulfonate

C7H13F3O3S — CID 87904984

IUPAC4-methylpentyl trifluoromethanesulfonate
SMILESCC(C)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2)4-3-5-13-14(11,12)7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyYVTFNYYSQVGCSU-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.29
Rot. Bonds5

About 4-methylpentyl trifluoromethanesulfonate

4-methylpentyl trifluoromethanesulfonate (PubChem CID 87904984) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 4-methylpentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methylpentyl trifluoromethanesulfonate
PubChem CID87904984
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name4-methylpentyl trifluoromethanesulfonate
SMILESCC(C)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2)4-3-5-13-14(11,12)7(8,9)10/h6H,3-5H2,1-2H3
InChIKeyYVTFNYYSQVGCSU-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylpentyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl trifluoromethanesulfonate?
The IUPAC name of 4-methylpentyl trifluoromethanesulfonate (CID 87904984) is 4-methylpentyl trifluoromethanesulfonate.
What is the SMILES notation for 4-methylpentyl trifluoromethanesulfonate?
The canonical SMILES for 4-methylpentyl trifluoromethanesulfonate is CC(C)CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-methylpentyl trifluoromethanesulfonate?
The InChIKey is YVTFNYYSQVGCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-6(2)4-3-5-13-14(11,12)7(8,9)10/h6H,3-5H2,1-2H3.
What are the key properties of 4-methylpentyl trifluoromethanesulfonate?
4-methylpentyl trifluoromethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl trifluoromethanesulfonate is sourced from PubChem (CID 87904984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).