2-(trifluoromethyl)pentyl methanesulfonate

C7H13F3O3S — CID 139711330

IUPAC2-(trifluoromethyl)pentyl methanesulfonate
SMILESCCCC(COS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-3-4-6(7(8,9)10)5-13-14(2,11)12/h6H,3-5H2,1-2H3
InChIKeyFSATVLSMYPYYEJ-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.94
Rot. Bonds5

About 2-(trifluoromethyl)pentyl methanesulfonate

2-(trifluoromethyl)pentyl methanesulfonate (PubChem CID 139711330) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-(trifluoromethyl)pentyl methanesulfonate.

Molecular Properties

Compound Name2-(trifluoromethyl)pentyl methanesulfonate
PubChem CID139711330
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name2-(trifluoromethyl)pentyl methanesulfonate
SMILESCCCC(COS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-3-4-6(7(8,9)10)5-13-14(2,11)12/h6H,3-5H2,1-2H3
InChIKeyFSATVLSMYPYYEJ-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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 2-(trifluoromethyl)pentyl methanesulfonate?
The IUPAC name of 2-(trifluoromethyl)pentyl methanesulfonate (CID 139711330) is 2-(trifluoromethyl)pentyl methanesulfonate.
What is the SMILES notation for 2-(trifluoromethyl)pentyl methanesulfonate?
The canonical SMILES for 2-(trifluoromethyl)pentyl methanesulfonate is CCCC(COS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)pentyl methanesulfonate?
The InChIKey is FSATVLSMYPYYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-3-4-6(7(8,9)10)5-13-14(2,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 2-(trifluoromethyl)pentyl methanesulfonate?
2-(trifluoromethyl)pentyl methanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)pentyl methanesulfonate is sourced from PubChem (CID 139711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).