2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate

C24H23F3O4S — CID 13087381

IUPAC2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c([o+]1)-c1ccccc1CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H23O.CHF3O3S/c1-23(2,3)21-15-20(16-9-5-4-6-10-16)19-14-13-17-11-7-8-12-18(17)22(19)24-21;2-1(3,4)8(5,6)7/h4-12,15H,13-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOHGCHFALZCLEMH-UHFFFAOYSA-M
MW464.51 g/mol
LogP6.34
Rot. Bonds1

About 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate

2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate (PubChem CID 13087381) has the molecular formula C24H23F3O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
PubChem CID13087381
Molecular FormulaC24H23F3O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccccc2)c2c([o+]1)-c1ccccc1CC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H23O.CHF3O3S/c1-23(2,3)21-15-20(16-9-5-4-6-10-16)19-14-13-17-11-7-8-12-18(17)22(19)24-21;2-1(3,4)8(5,6)7/h4-12,15H,13-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOHGCHFALZCLEMH-UHFFFAOYSA-M
XLogP6.34
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate (CID 13087381) is 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccccc2)c2c([o+]1)-c1ccccc1CC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
The InChIKey is OHGCHFALZCLEMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23O.CHF3O3S/c1-23(2,3)21-15-20(16-9-5-4-6-10-16)19-14-13-17-11-7-8-12-18(17)22(19)24-21;2-1(3,4)8(5,6)7/h4-12,15H,13-14H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate has a molecular weight of 464.51 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 13087381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).