(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate

C24H19F3O4S — CID 134393203

IUPAC(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate
SMILESCCC1(CC)c2ccccc2-c2c(OS(=O)(=O)C(F)(F)F)cc3oc4ccccc4c3c21
InChIInChI=1S/C24H19F3O4S/c1-3-23(4-2)16-11-7-5-9-14(16)20-19(31-32(28,29)24(25,26)27)13-18-21(22(20)23)15-10-6-8-12-17(15)30-18/h5-13H,3-4H2,1-2H3
InChIKeyKTCMGIAOKYHZEK-UHFFFAOYSA-N
MW460.47 g/mol
LogP6.90
Rot. Bonds4

About (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate

(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate (PubChem CID 134393203) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate
PubChem CID134393203
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate
SMILESCCC1(CC)c2ccccc2-c2c(OS(=O)(=O)C(F)(F)F)cc3oc4ccccc4c3c21
InChIInChI=1S/C24H19F3O4S/c1-3-23(4-2)16-11-7-5-9-14(16)20-19(31-32(28,29)24(25,26)27)13-18-21(22(20)23)15-10-6-8-12-17(15)30-18/h5-13H,3-4H2,1-2H3
InChIKeyKTCMGIAOKYHZEK-UHFFFAOYSA-N
XLogP6.90
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-dibenzofuran-1-yl-6-oxobenzo[c]chromen-8-yl) trifluoromethanesulfonate
CID 121242466
[5-(N-dibenzofuran-2-yl-4-naphthalen-1-ylanilino)-2-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634297
27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21,23,25-tetradecaen-9-yl trifluoromethanesulfonate
CID 166723826
(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl) trifluoromethanesulfonate
CID 86663832
2-dibenzofuran-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(10-phenylanthracen-9-yl)boronic acid;1-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran;[5-(10-phenylanthracen-9-yl)naphthalen-1-yl] trifluoromethanesulfonate;[5-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
CID 160777718
(11,11-diphenylbenzo[a]fluoren-6-yl) trifluoromethanesulfonate;11,11-diphenyl-6-pyren-1-ylbenzo[a]fluorene;methanol;pyren-1-ylboronic acid;hydrofluoride
CID 158002128
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
2-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-7-yl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 134237811
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
(9,9-diphenyl-7-pentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139576857
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036

Frequently Asked Questions

What is the IUPAC name of (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate?
The IUPAC name of (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate (CID 134393203) is (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate.
What is the SMILES notation for (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate?
The canonical SMILES for (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate is CCC1(CC)c2ccccc2-c2c(OS(=O)(=O)C(F)(F)F)cc3oc4ccccc4c3c21.
What is the InChIKey of (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate?
The InChIKey is KTCMGIAOKYHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S/c1-3-23(4-2)16-11-7-5-9-14(16)20-19(31-32(28,29)24(25,26)27)13-18-21(22(20)23)15-10-6-8-12-17(15)30-18/h5-13H,3-4H2,1-2H3.
What are the key properties of (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate?
(12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate has a molecular weight of 460.47 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12,12-diethylfluoreno[2,1-b][1]benzofuran-7-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134393203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).