trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium

C32H23F3O4S — CID 44888507

IUPACtrifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3c(c2)-c2[o+]c(-c4ccccc4)cc(-c4ccccc4)c2CC3)cc1
InChIInChI=1S/C31H23O.CHF3O3S/c1-4-10-22(11-5-1)26-17-16-24-18-19-27-28(23-12-6-2-7-13-23)21-30(25-14-8-3-9-15-25)32-31(27)29(24)20-26;2-1(3,4)8(5,6)7/h1-17,20-21H,18-19H2;(H,5,6,7)/q+1;/p-1
InChIKeySQMGRTOSZQYOSW-UHFFFAOYSA-M
MW560.59 g/mol
LogP8.38
Rot. Bonds3

About trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium

trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium (PubChem CID 44888507) has the molecular formula C32H23F3O4S and a molecular weight of 560.59 g/mol. Its IUPAC name is trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium
PubChem CID44888507
Molecular FormulaC32H23F3O4S
Molecular Weight560.59 g/mol
Exact Mass560.13
IUPAC Nametrifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3c(c2)-c2[o+]c(-c4ccccc4)cc(-c4ccccc4)c2CC3)cc1
InChIInChI=1S/C31H23O.CHF3O3S/c1-4-10-22(11-5-1)26-17-16-24-18-19-27-28(23-12-6-2-7-13-23)21-30(25-14-8-3-9-15-25)32-31(27)29(24)20-26;2-1(3,4)8(5,6)7/h1-17,20-21H,18-19H2;(H,5,6,7)/q+1;/p-1
InChIKeySQMGRTOSZQYOSW-UHFFFAOYSA-M
XLogP8.38
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 58.38
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 trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium?
The IUPAC name of trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium (CID 44888507) is trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium.
What is the SMILES notation for trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium?
The canonical SMILES for trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3c(c2)-c2[o+]c(-c4ccccc4)cc(-c4ccccc4)c2CC3)cc1.
What is the InChIKey of trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium?
The InChIKey is SQMGRTOSZQYOSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23O.CHF3O3S/c1-4-10-22(11-5-1)26-17-16-24-18-19-27-28(23-12-6-2-7-13-23)21-30(25-14-8-3-9-15-25)32-31(27)29(24)20-26;2-1(3,4)8(5,6)7/h1-17,20-21H,18-19H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium?
trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium has a molecular weight of 560.59 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium is sourced from PubChem (CID 44888507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).