(3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate

C21H22F3NO4S — CID 162617606

IUPAC(3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate
SMILESCc1ccc2c3c([nH]c2c1)C(C)(C)C1=C(CC(C)C(OS(=O)(=O)C(F)(F)F)C1)C3=O
InChIInChI=1S/C21H22F3NO4S/c1-10-5-6-12-15(7-10)25-19-17(12)18(26)13-8-11(2)16(9-14(13)20(19,3)4)29-30(27,28)21(22,23)24/h5-7,11,16,25H,8-9H2,1-4H3
InChIKeyBUFFBGMREJMYPO-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.91
Rot. Bonds2

About (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate

(3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate (PubChem CID 162617606) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate
PubChem CID162617606
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name(3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate
SMILESCc1ccc2c3c([nH]c2c1)C(C)(C)C1=C(CC(C)C(OS(=O)(=O)C(F)(F)F)C1)C3=O
InChIInChI=1S/C21H22F3NO4S/c1-10-5-6-12-15(7-10)25-19-17(12)18(26)13-8-11(2)16(9-14(13)20(19,3)4)29-30(27,28)21(22,23)24/h5-7,11,16,25H,8-9H2,1-4H3
InChIKeyBUFFBGMREJMYPO-UHFFFAOYSA-N
XLogP4.91
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
The IUPAC name of (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate (CID 162617606) is (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate is Cc1ccc2c3c([nH]c2c1)C(C)(C)C1=C(CC(C)C(OS(=O)(=O)C(F)(F)F)C1)C3=O.
What is the InChIKey of (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
The InChIKey is BUFFBGMREJMYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-10-5-6-12-15(7-10)25-19-17(12)18(26)13-8-11(2)16(9-14(13)20(19,3)4)29-30(27,28)21(22,23)24/h5-7,11,16,25H,8-9H2,1-4H3.
What are the key properties of (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate?
(3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate has a molecular weight of 441.47 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,6,9-tetramethyl-11-oxo-7,8,9,10-tetrahydro-5H-benzo[b]carbazol-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162617606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).