3-phenylbutyl trifluoromethanesulfonate

C11H13F3O3S — CID 102621116

IUPAC3-phenylbutyl trifluoromethanesulfonate
SMILESCC(CCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H13F3O3S/c1-9(10-5-3-2-4-6-10)7-8-17-18(15,16)11(12,13)14/h2-6,9H,7-8H2,1H3
InChIKeyDSCUIWYFHSJQGG-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.05
Rot. Bonds5

About 3-phenylbutyl trifluoromethanesulfonate

3-phenylbutyl trifluoromethanesulfonate (PubChem CID 102621116) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-phenylbutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-phenylbutyl trifluoromethanesulfonate
PubChem CID102621116
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name3-phenylbutyl trifluoromethanesulfonate
SMILESCC(CCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H13F3O3S/c1-9(10-5-3-2-4-6-10)7-8-17-18(15,16)11(12,13)14/h2-6,9H,7-8H2,1H3
InChIKeyDSCUIWYFHSJQGG-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.05
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

CID 24761755
CID 24761755
CID 299932
CID 299932
CID 12033153
CID 12033153
CID 46222192
CID 46222192
CID 24761732
CID 24761732
CID 3003900
CID 3003900
CID 10735024
CID 10735024
CID 10881318
CID 10881318
CID 11129603
CID 11129603
CID 118938600
CID 118938600
CID 24761742
CID 24761742
CID 6375317
CID 6375317

Frequently Asked Questions

What is the IUPAC name of 3-phenylbutyl trifluoromethanesulfonate?
The IUPAC name of 3-phenylbutyl trifluoromethanesulfonate (CID 102621116) is 3-phenylbutyl trifluoromethanesulfonate.
What is the SMILES notation for 3-phenylbutyl trifluoromethanesulfonate?
The canonical SMILES for 3-phenylbutyl trifluoromethanesulfonate is CC(CCOS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-phenylbutyl trifluoromethanesulfonate?
The InChIKey is DSCUIWYFHSJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-9(10-5-3-2-4-6-10)7-8-17-18(15,16)11(12,13)14/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-phenylbutyl trifluoromethanesulfonate?
3-phenylbutyl trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbutyl trifluoromethanesulfonate is sourced from PubChem (CID 102621116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).