(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate

C17H12F3NO7S — CID 118409334

IUPAC(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(=O)n(OS(=O)(=O)C(F)(F)F)c(=O)c3ccc(OC)cc3c2c1
InChIInChI=1S/C17H12F3NO7S/c1-26-9-3-5-11-13(7-9)14-8-10(27-2)4-6-12(14)16(23)21(15(11)22)28-29(24,25)17(18,19)20/h3-8H,1-2H3
InChIKeyJDUJDYCZSQZEAG-UHFFFAOYSA-N
MW431.34 g/mol
LogP1.81
Rot. Bonds4

About (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate

(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate (PubChem CID 118409334) has the molecular formula C17H12F3NO7S and a molecular weight of 431.34 g/mol. Its IUPAC name is (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate
PubChem CID118409334
Molecular FormulaC17H12F3NO7S
Molecular Weight431.34 g/mol
Exact Mass431.03
IUPAC Name(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(=O)n(OS(=O)(=O)C(F)(F)F)c(=O)c3ccc(OC)cc3c2c1
InChIInChI=1S/C17H12F3NO7S/c1-26-9-3-5-11-13(7-9)14-8-10(27-2)4-6-12(14)16(23)21(15(11)22)28-29(24,25)17(18,19)20/h3-8H,1-2H3
InChIKeyJDUJDYCZSQZEAG-UHFFFAOYSA-N
XLogP1.81
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
CID 118409335
(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate
CID 101450417
[3-cyano-6-[2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate
CID 54073701
[3-cyano-6-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-4-methyl-2-oxo-1-pyridinyl] trifluoromethanesulfonate
CID 19100014
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 118409340
2,5-dimethoxyphenanthridin-6-one
CID 134964837
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9-methoxyphenanthridin-6-one
CID 54582228
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
CID 87900891
(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
CID 147570351

Frequently Asked Questions

What is the IUPAC name of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate (CID 118409334) is (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate is COc1ccc2c(=O)n(OS(=O)(=O)C(F)(F)F)c(=O)c3ccc(OC)cc3c2c1.
What is the InChIKey of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate?
The InChIKey is JDUJDYCZSQZEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO7S/c1-26-9-3-5-11-13(7-9)14-8-10(27-2)4-6-12(14)16(23)21(15(11)22)28-29(24,25)17(18,19)20/h3-8H,1-2H3.
What are the key properties of (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate?
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate has a molecular weight of 431.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118409334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).