3-(trifluoromethyl)pentyl methanesulfonate

C7H13F3O3S — CID 59378427

IUPAC3-(trifluoromethyl)pentyl methanesulfonate
SMILESCCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-3-6(7(8,9)10)4-5-13-14(2,11)12/h6H,3-5H2,1-2H3
InChIKeyCJEVDPZORODAKN-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.94
Rot. Bonds5

About 3-(trifluoromethyl)pentyl methanesulfonate

3-(trifluoromethyl)pentyl methanesulfonate (PubChem CID 59378427) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-(trifluoromethyl)pentyl methanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethyl)pentyl methanesulfonate
PubChem CID59378427
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name3-(trifluoromethyl)pentyl methanesulfonate
SMILESCCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-3-6(7(8,9)10)4-5-13-14(2,11)12/h6H,3-5H2,1-2H3
InChIKeyCJEVDPZORODAKN-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 3-(trifluoromethyl)pentyl methanesulfonate?
The IUPAC name of 3-(trifluoromethyl)pentyl methanesulfonate (CID 59378427) is 3-(trifluoromethyl)pentyl methanesulfonate.
What is the SMILES notation for 3-(trifluoromethyl)pentyl methanesulfonate?
The canonical SMILES for 3-(trifluoromethyl)pentyl methanesulfonate is CCC(CCOS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)pentyl methanesulfonate?
The InChIKey is CJEVDPZORODAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-3-6(7(8,9)10)4-5-13-14(2,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)pentyl methanesulfonate?
3-(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 3-(trifluoromethyl)pentyl methanesulfonate is sourced from PubChem (CID 59378427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).