(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate

C14H15ClF3NO4S — CID 168912673

IUPAC(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1Cl)C1(CCNCC1)OCC2)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO4S/c15-11-8-10-9(1-6-22-13(10)2-4-19-5-3-13)7-12(11)23-24(20,21)14(16,17)18/h7-8,19H,1-6H2
InChIKeyMMHGDEHZICTXGI-UHFFFAOYSA-N
MW385.79 g/mol
LogP2.72
Rot. Bonds2

About (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate

(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate (PubChem CID 168912673) has the molecular formula C14H15ClF3NO4S and a molecular weight of 385.79 g/mol. Its IUPAC name is (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate
PubChem CID168912673
Molecular FormulaC14H15ClF3NO4S
Molecular Weight385.79 g/mol
Exact Mass385.04
IUPAC Name(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cc1Cl)C1(CCNCC1)OCC2)C(F)(F)F
InChIInChI=1S/C14H15ClF3NO4S/c15-11-8-10-9(1-6-22-13(10)2-4-19-5-3-13)7-12(11)23-24(20,21)14(16,17)18/h7-8,19H,1-6H2
InChIKeyMMHGDEHZICTXGI-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate?
The IUPAC name of (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate (CID 168912673) is (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cc1Cl)C1(CCNCC1)OCC2)C(F)(F)F.
What is the InChIKey of (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate?
The InChIKey is MMHGDEHZICTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO4S/c15-11-8-10-9(1-6-22-13(10)2-4-19-5-3-13)7-12(11)23-24(20,21)14(16,17)18/h7-8,19H,1-6H2.
What are the key properties of (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate?
(7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate has a molecular weight of 385.79 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 168912673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).