2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide

C120H84F6O21S15 — CID 158636118

IUPAC2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccccc1S2=O.CC(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S2=O.CC(C)c1ccc2c(c1)S(=O)c1ccccc1S2=O.O=C1c2cc(F)ccc2S(=O)c2ccc(F)cc21.O=C1c2ccccc2S(=O)c2ccccc21.O=S1c2cc(F)ccc2S(=O)(=O)c2cc(F)ccc21.O=S1c2ccc(F)cc2S(=O)c2ccc(F)cc21.O=S1c2ccccc2S(=O)(=O)c2ccccc21.O=S1c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C16H14O2S.C15H14O3S2.C15H14O2S2.C13H6F2O2S.C13H8O2S.C12H6F2O3S2.C12H6F2O2S2.C12H8O3S2.C12H8O2S2/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)19(15)18;1-10(2)11-7-8-13-15(9-11)20(17,18)14-6-4-3-5-12(14)19(13)16;1-10(2)11-7-8-14-15(9-11)19(17)13-6-4-3-5-12(13)18(14)16;14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)18(11)17;14-13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)13;13-7-2-4-11-10(5-7)18(15)9-3-1-8(14)6-12(9)19(11,16)17;13-7-1-3-9-11(5-7)18(16)10-4-2-8(14)6-12(10)17(9)15;13-16-9-5-1-3-7-11(9)17(14,15)12-8-4-2-6-10(12)16;13-15-9-5-1-2-6-10(9)16(14)12-8-4-3-7-11(12)15/h3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;1-6H;1-8H;1-6H;1-6H;1-8H;1-8H
InChIKeyHZUGOCUHVKVVNA-UHFFFAOYSA-N
MW2456.96 g/mol
LogP24.40
Rot. Bonds3

About 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide

2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide (PubChem CID 158636118) has the molecular formula C120H84F6O21S15 and a molecular weight of 2456.96 g/mol. Its IUPAC name is 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide.

Molecular Properties

Compound Name2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide
PubChem CID158636118
Molecular FormulaC120H84F6O21S15
Molecular Weight2456.96 g/mol
Exact Mass2454.12
IUPAC Name2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide
SMILESCC(C)c1ccc2c(c1)C(=O)c1ccccc1S2=O.CC(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S2=O.CC(C)c1ccc2c(c1)S(=O)c1ccccc1S2=O.O=C1c2cc(F)ccc2S(=O)c2ccc(F)cc21.O=C1c2ccccc2S(=O)c2ccccc21.O=S1c2cc(F)ccc2S(=O)(=O)c2cc(F)ccc21.O=S1c2ccc(F)cc2S(=O)c2ccc(F)cc21.O=S1c2ccccc2S(=O)(=O)c2ccccc21.O=S1c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C16H14O2S.C15H14O3S2.C15H14O2S2.C13H6F2O2S.C13H8O2S.C12H6F2O3S2.C12H6F2O2S2.C12H8O3S2.C12H8O2S2/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)19(15)18;1-10(2)11-7-8-13-15(9-11)20(17,18)14-6-4-3-5-12(14)19(13)16;1-10(2)11-7-8-14-15(9-11)19(17)13-6-4-3-5-12(13)18(14)16;14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)18(11)17;14-13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)13;13-7-2-4-11-10(5-7)18(15)9-3-1-8(14)6-12(9)19(11,16)17;13-7-1-3-9-11(5-7)18(16)10-4-2-8(14)6-12(10)17(9)15;13-16-9-5-1-3-7-11(9)17(14,15)12-8-4-2-6-10(12)16;13-15-9-5-1-2-6-10(9)16(14)12-8-4-3-7-11(12)15/h3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;1-6H;1-8H;1-6H;1-6H;1-8H;1-8H
InChIKeyHZUGOCUHVKVVNA-UHFFFAOYSA-N
XLogP24.40
TPSA358.47 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds3
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002456.96
LogP ≤ 524.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide?
The IUPAC name of 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide (CID 158636118) is 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide.
What is the SMILES notation for 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide?
The canonical SMILES for 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide is CC(C)c1ccc2c(c1)C(=O)c1ccccc1S2=O.CC(C)c1ccc2c(c1)S(=O)(=O)c1ccccc1S2=O.CC(C)c1ccc2c(c1)S(=O)c1ccccc1S2=O.O=C1c2cc(F)ccc2S(=O)c2ccc(F)cc21.O=C1c2ccccc2S(=O)c2ccccc21.O=S1c2cc(F)ccc2S(=O)(=O)c2cc(F)ccc21.O=S1c2ccc(F)cc2S(=O)c2ccc(F)cc21.O=S1c2ccccc2S(=O)(=O)c2ccccc21.O=S1c2ccccc2S(=O)c2ccccc21.
What is the InChIKey of 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide?
The InChIKey is HZUGOCUHVKVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S.C15H14O3S2.C15H14O2S2.C13H6F2O2S.C13H8O2S.C12H6F2O3S2.C12H6F2O2S2.C12H8O3S2.C12H8O2S2/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)19(15)18;1-10(2)11-7-8-13-15(9-11)20(17,18)14-6-4-3-5-12(14)19(13)16;1-10(2)11-7-8-14-15(9-11)19(17)13-6-4-3-5-12(13)18(14)16;14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)18(11)17;14-13-9-5-1-3-7-11(9)16(15)12-8-4-2-6-10(12)13;13-7-2-4-11-10(5-7)18(15)9-3-1-8(14)6-12(9)19(11,16)17;13-7-1-3-9-11(5-7)18(16)10-4-2-8(14)6-12(10)17(9)15;13-16-9-5-1-3-7-11(9)17(14,15)12-8-4-2-6-10(12)16;13-15-9-5-1-2-6-10(9)16(14)12-8-4-3-7-11(12)15/h3-10H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;1-6H;1-8H;1-6H;1-6H;1-8H;1-8H.
What are the key properties of 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide?
2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide has a molecular weight of 2456.96 g/mol, XLogP of 24.40, 3 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluoro-10-oxothioxanthen-9-one;2,7-difluorothianthrene 5,10-dioxide;2,7-difluorothianthrene 5,5,10-trioxide;10-oxo-2-propan-2-ylthioxanthen-9-one;10-oxothioxanthen-9-one;2-propan-2-ylthianthrene 5,10-dioxide;3-propan-2-ylthianthrene 5,5,10-trioxide;thianthrene 5,10-dioxide;thianthrene 5,5,10-trioxide is sourced from PubChem (CID 158636118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).