(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate

C13H13F3O4S — CID 54135079

IUPAC(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
SMILESCCCC1Cc2cccc(OS(=O)(=O)C(F)(F)F)c2C1=O
InChIInChI=1S/C13H13F3O4S/c1-2-4-9-7-8-5-3-6-10(11(8)12(9)17)20-21(18,19)13(14,15)16/h3,5-6,9H,2,4,7H2,1H3
InChIKeyNXCQXIJEVLVXMZ-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.07
Rot. Bonds4

About (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate

(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate (PubChem CID 54135079) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
PubChem CID54135079
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Name(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate
SMILESCCCC1Cc2cccc(OS(=O)(=O)C(F)(F)F)c2C1=O
InChIInChI=1S/C13H13F3O4S/c1-2-4-9-7-8-5-3-6-10(11(8)12(9)17)20-21(18,19)13(14,15)16/h3,5-6,9H,2,4,7H2,1H3
InChIKeyNXCQXIJEVLVXMZ-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
The IUPAC name of (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate (CID 54135079) is (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate is CCCC1Cc2cccc(OS(=O)(=O)C(F)(F)F)c2C1=O.
What is the InChIKey of (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
The InChIKey is NXCQXIJEVLVXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-2-4-9-7-8-5-3-6-10(11(8)12(9)17)20-21(18,19)13(14,15)16/h3,5-6,9H,2,4,7H2,1H3.
What are the key properties of (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate?
(3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate has a molecular weight of 322.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-propyl-1,2-dihydroinden-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54135079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).