[4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate

C8H15F3O3S — CID 59378431

IUPAC[4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate
SMILESCC(C)C(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-6(2)7(8(9,10)11)4-5-14-15(3,12)13/h6-7H,4-5H2,1-3H3
InChIKeyVBKVLZYBPWYNQU-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.19
Rot. Bonds5

About [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate

[4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate (PubChem CID 59378431) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate.

Molecular Properties

Compound Name[4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate
PubChem CID59378431
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Name[4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate
SMILESCC(C)C(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-6(2)7(8(9,10)11)4-5-14-15(3,12)13/h6-7H,4-5H2,1-3H3
InChIKeyVBKVLZYBPWYNQU-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate?
The IUPAC name of [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate (CID 59378431) is [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate.
What is the SMILES notation for [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate?
The canonical SMILES for [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate is CC(C)C(CCOS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate?
The InChIKey is VBKVLZYBPWYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-6(2)7(8(9,10)11)4-5-14-15(3,12)13/h6-7H,4-5H2,1-3H3.
What are the key properties of [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate?
[4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate has a molecular weight of 248.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(trifluoromethyl)pentyl] methanesulfonate is sourced from PubChem (CID 59378431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).