[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate

C36H21F3O3S — CID 166048437

IUPAC[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)C(F)(F)F
InChIInChI=1S/C36H21F3O3S/c37-36(38,39)43(40,41)42-33-20-18-22-9-1-2-10-24(22)34(33)23-17-19-28-27-13-5-8-16-31(27)35(32(28)21-23)29-14-6-3-11-25(29)26-12-4-7-15-30(26)35/h1-21H
InChIKeyQIOOIWLQYBSOMJ-UHFFFAOYSA-N
MW590.62 g/mol
LogP9.08
Rot. Bonds3

About [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 166048437) has the molecular formula C36H21F3O3S and a molecular weight of 590.62 g/mol. Its IUPAC name is [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID166048437
Molecular FormulaC36H21F3O3S
Molecular Weight590.62 g/mol
Exact Mass590.12
IUPAC Name[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)C(F)(F)F
InChIInChI=1S/C36H21F3O3S/c37-36(38,39)43(40,41)42-33-20-18-22-9-1-2-10-24(22)34(33)23-17-19-28-27-13-5-8-16-31(27)35(32(28)21-23)29-14-6-3-11-25(29)26-12-4-7-15-30(26)35/h1-21H
InChIKeyQIOOIWLQYBSOMJ-UHFFFAOYSA-N
XLogP9.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.62
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
2-[1-(3-methylphenyl)naphthalen-2-yl]-9,9'-spirobi[fluorene]
CID 145414946
2,4-diphenyl-6-[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]-1,3,5-triazinane
CID 129099480
[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl] ethyl carbonate
CID 67288051
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 138600824
2'-(9,9'-spirobi[fluorene]-2-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170034318

Frequently Asked Questions

What is the IUPAC name of [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 166048437) is [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)C(F)(F)F.
What is the InChIKey of [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is QIOOIWLQYBSOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F3O3S/c37-36(38,39)43(40,41)42-33-20-18-22-9-1-2-10-24(22)34(33)23-17-19-28-27-13-5-8-16-31(27)35(32(28)21-23)29-14-6-3-11-25(29)26-12-4-7-15-30(26)35/h1-21H.
What are the key properties of [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 590.62 g/mol, XLogP of 9.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166048437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).