(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate

C24H17F3O5S — CID 118573495

IUPAC(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1-3
InChIInChI=1S/C24H17F3O5S/c25-24(26,27)16-4-7-18(8-5-16)33(29,30)32-17-6-9-19-15(10-17)13-31-23-12-20-14(11-21(19)23)2-1-3-22(20)28/h4-12H,1-3,13H2
InChIKeyIZAVVLTWXMCMEB-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.55
Rot. Bonds3

About (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate

(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate (PubChem CID 118573495) has the molecular formula C24H17F3O5S and a molecular weight of 474.46 g/mol. Its IUPAC name is (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate
PubChem CID118573495
Molecular FormulaC24H17F3O5S
Molecular Weight474.46 g/mol
Exact Mass474.07
IUPAC Name(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1CCCc2cc3c(cc21)OCc1cc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1-3
InChIInChI=1S/C24H17F3O5S/c25-24(26,27)16-4-7-18(8-5-16)33(29,30)32-17-6-9-19-15(10-17)13-31-23-12-20-14(11-21(19)23)2-1-3-22(20)28/h4-12H,1-3,13H2
InChIKeyIZAVVLTWXMCMEB-UHFFFAOYSA-N
XLogP5.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(2-Hydroxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
CID 72546228
[4-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
CID 72546465
[4-[2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethoxy]-9,10-dioxoanthracen-1-yl] 4-methylbenzenesulfonate
CID 72546466
[1-(4-Methoxyphenyl)-9,10-dioxoanthracen-2-yl] trifluoromethanesulfonate
CID 101795265
3-(p-Sulfophenoxy)benzanthrone
CID 72699341
2-Oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12957299
2-Tert-butyl-4,9-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
CID 44888352
Trifluoromethanesulfonate;2,4,9-triphenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 44888507
[10-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1H-anthracen-9-yl] trifluoromethanesulfonate
CID 102416394
Phenyl 1-(3,5-dimethylphenyl)-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808848
[6-(3-fluorophenyl)-1-formyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
CID 18188730
2-Naphthalenecarboxylic acid, 7-(phenylmethoxy)-4-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
CID 19372372

Frequently Asked Questions

What is the IUPAC name of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate (CID 118573495) is (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate is O=C1CCCc2cc3c(cc21)OCc1cc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1-3.
What is the InChIKey of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is IZAVVLTWXMCMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O5S/c25-24(26,27)16-4-7-18(8-5-16)33(29,30)32-17-6-9-19-15(10-17)13-31-23-12-20-14(11-21(19)23)2-1-3-22(20)28/h4-12H,1-3,13H2.
What are the key properties of (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate?
(8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 474.46 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl) 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 118573495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).