(9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate

C23H9F3O8S — CID 88946443

IUPAC(9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate
SMILESO=c1c2ccc(O)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12
InChIInChI=1S/C23H9F3O8S/c24-23(25,26)35(32,33)34-10-2-4-12-14(6-10)22(31)18-8-15-17(7-16(18)20(12)29)21(30)13-5-9(27)1-3-11(13)19(15)28/h1-8,27H
InChIKeyIDTBKXFITBDGEN-UHFFFAOYSA-N
MW502.38 g/mol
LogP2.55
Rot. Bonds2

About (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate

(9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate (PubChem CID 88946443) has the molecular formula C23H9F3O8S and a molecular weight of 502.38 g/mol. Its IUPAC name is (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate
PubChem CID88946443
Molecular FormulaC23H9F3O8S
Molecular Weight502.38 g/mol
Exact Mass502.00
IUPAC Name(9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate
SMILESO=c1c2ccc(O)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12
InChIInChI=1S/C23H9F3O8S/c24-23(25,26)35(32,33)34-10-2-4-12-14(6-10)22(31)18-8-15-17(7-16(18)20(12)29)21(30)13-5-9(27)1-3-11(13)19(15)28/h1-8,27H
InChIKeyIDTBKXFITBDGEN-UHFFFAOYSA-N
XLogP2.55
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate (CID 88946443) is (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate is O=c1c2ccc(O)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12.
What is the InChIKey of (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate?
The InChIKey is IDTBKXFITBDGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9F3O8S/c24-23(25,26)35(32,33)34-10-2-4-12-14(6-10)22(31)18-8-15-17(7-16(18)20(12)29)21(30)13-5-9(27)1-3-11(13)19(15)28/h1-8,27H.
What are the key properties of (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate?
(9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate has a molecular weight of 502.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-hydroxy-5,7,12,14-tetraoxopentacen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 88946443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).