(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate

C18H11F3O6S2 — CID 10863168

IUPAC(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C(=O)c1c-2sc2cc(OC)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C18H11F3O6S2/c1-25-8-3-4-10-11(5-8)16(22)15-14-12(27-29(23,24)18(19,20)21)6-9(26-2)7-13(14)28-17(10)15/h3-7H,1-2H3
InChIKeyHLDXIDISGULGCX-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.36
Rot. Bonds4

About (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate

(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate (PubChem CID 10863168) has the molecular formula C18H11F3O6S2 and a molecular weight of 444.41 g/mol. Its IUPAC name is (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate
PubChem CID10863168
Molecular FormulaC18H11F3O6S2
Molecular Weight444.41 g/mol
Exact Mass443.99
IUPAC Name(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)C(=O)c1c-2sc2cc(OC)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C18H11F3O6S2/c1-25-8-3-4-10-11(5-8)16(22)15-14-12(27-29(23,24)18(19,20)21)6-9(26-2)7-13(14)28-17(10)15/h3-7H,1-2H3
InChIKeyHLDXIDISGULGCX-UHFFFAOYSA-N
XLogP4.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.36
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

[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
(4-methoxy-5,8-dioxonaphthalen-2-yl) trifluoromethanesulfonate
CID 10936599
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
CID 86589678
[2-[cyanomethyl(methyl)carbamoyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 58828520
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
(7-methoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11243752
(3,5-dimethoxy-1H-isoindol-1-yl) trifluoromethanesulfonate
CID 87900891
[2-(dimethylphosphorylmethyl)-4-methoxyphenyl] trifluoromethanesulfonate
CID 157202526
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
CID 155625221
6-methoxy-2,3-dimethylinden-1-one
CID 71441575
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888

Frequently Asked Questions

What is the IUPAC name of (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate?
The IUPAC name of (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate (CID 10863168) is (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate is COc1ccc2c(c1)C(=O)c1c-2sc2cc(OC)cc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate?
The InChIKey is HLDXIDISGULGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O6S2/c1-25-8-3-4-10-11(5-8)16(22)15-14-12(27-29(23,24)18(19,20)21)6-9(26-2)7-13(14)28-17(10)15/h3-7H,1-2H3.
What are the key properties of (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate?
(2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate has a molecular weight of 444.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-dimethoxy-10-oxoindeno[1,2-b][1]benzothiol-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10863168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).