6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate

C27H23F3O7S2 — CID 158927862

IUPAC6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
SMILESO=C1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C16H14O3S.C11H9F3O4S/c17-16-8-4-5-12-11-14(9-10-15(12)16)20(18,19)13-6-2-1-3-7-13;12-11(13,14)19(16,17)18-8-4-5-9-7(6-8)2-1-3-10(9)15/h1-3,6-7,9-11H,4-5,8H2;4-6H,1-3H2
InChIKeyJIQZVMPSCAPRLO-UHFFFAOYSA-N
MW580.60 g/mol
LogP5.47
Rot. Bonds4

About 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate

6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 158927862) has the molecular formula C27H23F3O7S2 and a molecular weight of 580.60 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
PubChem CID158927862
Molecular FormulaC27H23F3O7S2
Molecular Weight580.60 g/mol
Exact Mass580.08
IUPAC Name6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
SMILESO=C1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C16H14O3S.C11H9F3O4S/c17-16-8-4-5-12-11-14(9-10-15(12)16)20(18,19)13-6-2-1-3-7-13;12-11(13,14)19(16,17)18-8-4-5-9-7(6-8)2-1-3-10(9)15/h1-3,6-7,9-11H,4-5,8H2;4-6H,1-3H2
InChIKeyJIQZVMPSCAPRLO-UHFFFAOYSA-N
XLogP5.47
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-Ethylphenyl)-9-oxothioxanthen-4-yl] trifluoromethanesulfonate
CID 101570374
[(6R)-6-fluoro-5-oxo-7,8-dihydro-6H-naphthalen-2-yl] 4-methylbenzenesulfonate
CID 154713424
5-(4-Fluorobenzoyl)-6-trifluoromethylsulfonyloxy-2-methylsulfonylnaphthalene
CID 22125694
(2,4-Difluorophenyl)-[4-hydroxy-2-(4-methylsulfonylphenyl)phenyl]methanone
CID 141602551
[[6-(4-Hydroxybenzoyl)naphthalen-2-yl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760357
[[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141760371
[[4-[4-(4-Hydroxyphenyl)benzoyl]phenyl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142331762
sodium;benzenesulfinate;6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;sulfur dioxide;6-(trifluoromethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 157419364
[6-(4-Methoxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 161036211
[4-[4-(4-Hydroxyphenyl)benzoyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 161632999
[6-(4-Hydroxybenzoyl)naphthalen-2-yl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 175782269
(4-Acetyl-3-phenylphenyl) 4-methylbenzenesulfonate
CID 42625002

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate (CID 158927862) is 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate is O=C1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.O=C1CCCc2cc(S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is JIQZVMPSCAPRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S.C11H9F3O4S/c17-16-8-4-5-12-11-14(9-10-15(12)16)20(18,19)13-6-2-1-3-7-13;12-11(13,14)19(16,17)18-8-4-5-9-7(6-8)2-1-3-10(9)15/h1-3,6-7,9-11H,4-5,8H2;4-6H,1-3H2.
What are the key properties of 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate?
6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 580.60 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3,4-dihydro-2H-naphthalen-1-one;(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158927862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).