[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate

C96H36F24O36S8 — CID 158014348

IUPAC[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc21.O=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc21.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4cc(OS(=O)(=O)C(F)(F)F)ccc4c(=O)c3cc12.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12
InChIInChI=1S/2C24H8F6O10S2.2C24H10F6O8S2/c25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-16-18(7-15(17)19(11)31)22(34)14-6-10(2-4-12(14)20(16)32)40-42(37,38)24(28,29)30;25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-18-16(7-15(17)19(11)31)20(32)12-4-2-10(6-14(12)22(18)34)40-42(37,38)24(28,29)30;25-23(26,27)39(33,34)37-15-3-1-11-7-17-19(9-13(11)5-15)22(32)18-8-12-2-4-16(38-40(35,36)24(28,29)30)6-14(12)10-20(18)21(17)31;25-23(26,27)39(33,34)37-15-3-1-11-7-17-19(9-13(11)5-15)22(32)20-10-14-6-16(38-40(35,36)24(28,29)30)4-2-12(14)8-18(20)21(17)31/h2*1-8H;2*1-10H
InChIKeyFFGVHNYTVTZVNZ-UHFFFAOYSA-N
MW2477.80 g/mol
LogP16.60
Rot. Bonds16

About [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate

[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate (PubChem CID 158014348) has the molecular formula C96H36F24O36S8 and a molecular weight of 2477.80 g/mol. Its IUPAC name is [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
PubChem CID158014348
Molecular FormulaC96H36F24O36S8
Molecular Weight2477.80 g/mol
Exact Mass2475.84
IUPAC Name[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc21.O=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc21.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4cc(OS(=O)(=O)C(F)(F)F)ccc4c(=O)c3cc12.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12
InChIInChI=1S/2C24H8F6O10S2.2C24H10F6O8S2/c25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-16-18(7-15(17)19(11)31)22(34)14-6-10(2-4-12(14)20(16)32)40-42(37,38)24(28,29)30;25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-18-16(7-15(17)19(11)31)20(32)12-4-2-10(6-14(12)22(18)34)40-42(37,38)24(28,29)30;25-23(26,27)39(33,34)37-15-3-1-11-7-17-19(9-13(11)5-15)22(32)18-8-12-2-4-16(38-40(35,36)24(28,29)30)6-14(12)10-20(18)21(17)31;25-23(26,27)39(33,34)37-15-3-1-11-7-17-19(9-13(11)5-15)22(32)20-10-14-6-16(38-40(35,36)24(28,29)30)4-2-12(14)8-18(20)21(17)31/h2*1-8H;2*1-10H
InChIKeyFFGVHNYTVTZVNZ-UHFFFAOYSA-N
XLogP16.60
TPSA551.80 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002477.80
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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'}

Analyze [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate (CID 158014348) is [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate is O=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3cc(OS(=O)(=O)C(F)(F)F)ccc3cc21.O=C1c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc2C(=O)c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3cc21.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4cc(OS(=O)(=O)C(F)(F)F)ccc4c(=O)c3cc12.O=c1c2ccc(OS(=O)(=O)C(F)(F)F)cc2c(=O)c2cc3c(=O)c4ccc(OS(=O)(=O)C(F)(F)F)cc4c(=O)c3cc12.
What is the InChIKey of [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
The InChIKey is FFGVHNYTVTZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H8F6O10S2.2C24H10F6O8S2/c25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-16-18(7-15(17)19(11)31)22(34)14-6-10(2-4-12(14)20(16)32)40-42(37,38)24(28,29)30;25-23(26,27)41(35,36)39-9-1-3-11-13(5-9)21(33)17-8-18-16(7-15(17)19(11)31)20(32)12-4-2-10(6-14(12)22(18)34)40-42(37,38)24(28,29)30;25-23(26,27)39(33,34)37-15-3-1-11-7-17-19(9-13(11)5-15)22(32)18-8-12-2-4-16(38-40(35,36)24(28,29)30)6-14(12)10-20(18)21(17)31;25-23(26,27)39(33,34)37-15-3-1-11-7-17-19(9-13(11)5-15)22(32)20-10-14-6-16(38-40(35,36)24(28,29)30)4-2-12(14)8-18(20)21(17)31/h2*1-8H;2*1-10H.
What are the key properties of [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate?
[6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate has a molecular weight of 2477.80 g/mol, XLogP of 16.60, 16 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [6,13-dioxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[6,13-dioxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-9-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate;[5,7,12,14-tetraoxo-10-(trifluoromethylsulfonyloxy)pentacen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158014348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).