[(2S)-2-methylpentyl] trifluoromethanesulfonate

C7H13F3O3S — CID 11009874

IUPAC[(2S)-2-methylpentyl] trifluoromethanesulfonate
SMILESCCC[C@H](C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-3-4-6(2)5-13-14(11,12)7(8,9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIKIRJYCSUOFGRM-LURJTMIESA-N
MW234.24 g/mol
LogP2.29
Rot. Bonds5

About [(2S)-2-methylpentyl] trifluoromethanesulfonate

[(2S)-2-methylpentyl] trifluoromethanesulfonate (PubChem CID 11009874) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is [(2S)-2-methylpentyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-2-methylpentyl] trifluoromethanesulfonate
PubChem CID11009874
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name[(2S)-2-methylpentyl] trifluoromethanesulfonate
SMILESCCC[C@H](C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-3-4-6(2)5-13-14(11,12)7(8,9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyIKIRJYCSUOFGRM-LURJTMIESA-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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3,3-Difluorocyclobutyl)methyl methanesulfonate
CID 58223412
n-Pentyltriflate
CID 10987782
2-Methylbutyl trifluoromethanesulfonate
CID 13352147
[(2S)-2-methylhexyl] trifluoromethanesulfonate
CID 15784535
2-Cyclopropylethyl trifluoromethanesulfonate
CID 57910156
3-(Trifluoromethyl)pentyl methanesulfonate
CID 59378427
4-Methyl-3-(trifluoromethyl)pentyl methanesulfonate
CID 59378431
3-(Trifluoromethyl)-hexyl methanesulfonate
CID 59378439
4,4,5,5,5-Pentafluoro-3-methyl-pentyl methanesulfonate
CID 59378449
4,4,4-Trifluoro-3-methylbutyl methanesulfonate
CID 59707008
2-Methylpentyl trifluoromethanesulfonate
CID 85365480
Trifluoromethanesulfonic acid isopentyl ester
CID 86161690

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpentyl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-2-methylpentyl] trifluoromethanesulfonate (CID 11009874) is [(2S)-2-methylpentyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-2-methylpentyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-2-methylpentyl] trifluoromethanesulfonate is CCC[C@H](C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S)-2-methylpentyl] trifluoromethanesulfonate?
The InChIKey is IKIRJYCSUOFGRM-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-3-4-6(2)5-13-14(11,12)7(8,9)10/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of [(2S)-2-methylpentyl] trifluoromethanesulfonate?
[(2S)-2-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 [(2S)-2-methylpentyl] trifluoromethanesulfonate is sourced from PubChem (CID 11009874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).