2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one

C164H177F3O35S16 — CID 158511052

IUPAC2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one
SMILESCC(c1cc(C(C)S(=O)(=O)C(F)(F)F)c2sc3ccccc3c(=O)c2c1)S(C)(=O)=O.CC(c1cc(C(C)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c2c1)S(=O)(=O)c1ccccc1.CC(c1cc(C(C)S(C)(=O)=O)c2sc3ccccc3c(=O)c2c1)S(C)(=O)=O.CCCCC(CC)COC(=O)CCS(=O)(=O)C(C)c1cc(C(C)S(=O)(=O)CCC(=O)OCC(CC)CCCC)c2sc3ccccc3c(=O)c2c1.CCCCC(CC)COC(=O)CCS(=O)(=O)C(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.Cc1ccc(S(=O)(=O)C(C)c2cc(C(C)S(=O)(=O)c3ccc(C)cc3)c3sc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C39H56O9S3.C31H28O5S3.C29H24O5S3.C27H32O6S.C19H17F3O5S3.C19H20O5S3/c1-7-11-15-29(9-3)25-47-36(40)19-21-50(43,44)27(5)31-23-33(39-34(24-31)38(42)32-17-13-14-18-35(32)49-39)28(6)51(45,46)22-20-37(41)48-26-30(10-4)16-12-8-2;1-19-9-13-24(14-10-19)38(33,34)21(3)23-17-27(22(4)39(35,36)25-15-11-20(2)12-16-25)31-28(18-23)30(32)26-7-5-6-8-29(26)37-31;1-19(36(31,32)22-11-5-3-6-12-22)21-17-25(20(2)37(33,34)23-13-7-4-8-14-23)29-26(18-21)28(30)24-15-9-10-16-27(24)35-29;1-4-6-9-19(5-2)17-33-25(28)14-15-34(31,32)18(3)20-12-13-23-24(16-20)27(30)22-11-8-7-10-21(22)26(23)29;1-10(29(3,24)25)12-8-14(11(2)30(26,27)19(20,21)22)18-15(9-12)17(23)13-6-4-5-7-16(13)28-18;1-11(26(3,21)22)13-9-15(12(2)27(4,23)24)19-16(10-13)18(20)14-7-5-6-8-17(14)25-19/h13-14,17-18,23-24,27-30H,7-12,15-16,19-22,25-26H2,1-6H3;5-18,21-22H,1-4H3;3-20H,1-2H3;7-8,10-13,16,18-19H,4-6,9,14-15,17H2,1-3H3;4-11H,1-3H3;5-12H,1-4H3
InChIKeyHLBBYZJVZLXVMH-UHFFFAOYSA-N
MW3278.25 g/mol
LogP35.48
Rot. Bonds53

About 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one

2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one (PubChem CID 158511052) has the molecular formula C164H177F3O35S16 and a molecular weight of 3278.25 g/mol. Its IUPAC name is 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one.

Molecular Properties

Compound Name2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one
PubChem CID158511052
Molecular FormulaC164H177F3O35S16
Molecular Weight3278.25 g/mol
Exact Mass3274.76
IUPAC Name2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one
SMILESCC(c1cc(C(C)S(=O)(=O)C(F)(F)F)c2sc3ccccc3c(=O)c2c1)S(C)(=O)=O.CC(c1cc(C(C)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c2c1)S(=O)(=O)c1ccccc1.CC(c1cc(C(C)S(C)(=O)=O)c2sc3ccccc3c(=O)c2c1)S(C)(=O)=O.CCCCC(CC)COC(=O)CCS(=O)(=O)C(C)c1cc(C(C)S(=O)(=O)CCC(=O)OCC(CC)CCCC)c2sc3ccccc3c(=O)c2c1.CCCCC(CC)COC(=O)CCS(=O)(=O)C(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.Cc1ccc(S(=O)(=O)C(C)c2cc(C(C)S(=O)(=O)c3ccc(C)cc3)c3sc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C39H56O9S3.C31H28O5S3.C29H24O5S3.C27H32O6S.C19H17F3O5S3.C19H20O5S3/c1-7-11-15-29(9-3)25-47-36(40)19-21-50(43,44)27(5)31-23-33(39-34(24-31)38(42)32-17-13-14-18-35(32)49-39)28(6)51(45,46)22-20-37(41)48-26-30(10-4)16-12-8-2;1-19-9-13-24(14-10-19)38(33,34)21(3)23-17-27(22(4)39(35,36)25-15-11-20(2)12-16-25)31-28(18-23)30(32)26-7-5-6-8-29(26)37-31;1-19(36(31,32)22-11-5-3-6-12-22)21-17-25(20(2)37(33,34)23-13-7-4-8-14-23)29-26(18-21)28(30)24-15-9-10-16-27(24)35-29;1-4-6-9-19(5-2)17-33-25(28)14-15-34(31,32)18(3)20-12-13-23-24(16-20)27(30)22-11-8-7-10-21(22)26(23)29;1-10(29(3,24)25)12-8-14(11(2)30(26,27)19(20,21)22)18-15(9-12)17(23)13-6-4-5-7-16(13)28-18;1-11(26(3,21)22)13-9-15(12(2)27(4,23)24)19-16(10-13)18(20)14-7-5-6-8-17(14)25-19/h13-14,17-18,23-24,27-30H,7-12,15-16,19-22,25-26H2,1-6H3;5-18,21-22H,1-4H3;3-20H,1-2H3;7-8,10-13,16,18-19H,4-6,9,14-15,17H2,1-3H3;4-11H,1-3H3;5-12H,1-4H3
InChIKeyHLBBYZJVZLXVMH-UHFFFAOYSA-N
XLogP35.48
TPSA573.93 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds53
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003278.25
LogP ≤ 535.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one?
The IUPAC name of 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one (CID 158511052) is 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one.
What is the SMILES notation for 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one?
The canonical SMILES for 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one is CC(c1cc(C(C)S(=O)(=O)C(F)(F)F)c2sc3ccccc3c(=O)c2c1)S(C)(=O)=O.CC(c1cc(C(C)S(=O)(=O)c2ccccc2)c2sc3ccccc3c(=O)c2c1)S(=O)(=O)c1ccccc1.CC(c1cc(C(C)S(C)(=O)=O)c2sc3ccccc3c(=O)c2c1)S(C)(=O)=O.CCCCC(CC)COC(=O)CCS(=O)(=O)C(C)c1cc(C(C)S(=O)(=O)CCC(=O)OCC(CC)CCCC)c2sc3ccccc3c(=O)c2c1.CCCCC(CC)COC(=O)CCS(=O)(=O)C(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.Cc1ccc(S(=O)(=O)C(C)c2cc(C(C)S(=O)(=O)c3ccc(C)cc3)c3sc4ccccc4c(=O)c3c2)cc1.
What is the InChIKey of 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one?
The InChIKey is HLBBYZJVZLXVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O9S3.C31H28O5S3.C29H24O5S3.C27H32O6S.C19H17F3O5S3.C19H20O5S3/c1-7-11-15-29(9-3)25-47-36(40)19-21-50(43,44)27(5)31-23-33(39-34(24-31)38(42)32-17-13-14-18-35(32)49-39)28(6)51(45,46)22-20-37(41)48-26-30(10-4)16-12-8-2;1-19-9-13-24(14-10-19)38(33,34)21(3)23-17-27(22(4)39(35,36)25-15-11-20(2)12-16-25)31-28(18-23)30(32)26-7-5-6-8-29(26)37-31;1-19(36(31,32)22-11-5-3-6-12-22)21-17-25(20(2)37(33,34)23-13-7-4-8-14-23)29-26(18-21)28(30)24-15-9-10-16-27(24)35-29;1-4-6-9-19(5-2)17-33-25(28)14-15-34(31,32)18(3)20-12-13-23-24(16-20)27(30)22-11-8-7-10-21(22)26(23)29;1-10(29(3,24)25)12-8-14(11(2)30(26,27)19(20,21)22)18-15(9-12)17(23)13-6-4-5-7-16(13)28-18;1-11(26(3,21)22)13-9-15(12(2)27(4,23)24)19-16(10-13)18(20)14-7-5-6-8-17(14)25-19/h13-14,17-18,23-24,27-30H,7-12,15-16,19-22,25-26H2,1-6H3;5-18,21-22H,1-4H3;3-20H,1-2H3;7-8,10-13,16,18-19H,4-6,9,14-15,17H2,1-3H3;4-11H,1-3H3;5-12H,1-4H3.
What are the key properties of 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one?
2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one has a molecular weight of 3278.25 g/mol, XLogP of 35.48, 53 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(benzenesulfonyl)ethyl]thioxanthen-9-one;2,4-bis[1-(4-methylphenyl)sulfonylethyl]thioxanthen-9-one;2,4-bis(1-methylsulfonylethyl)thioxanthen-9-one;2-ethylhexyl 3-[1-(9,10-dioxoanthracen-2-yl)ethylsulfonyl]propanoate;2-ethylhexyl 3-[1-[4-[1-[3-(2-ethylhexoxy)-3-oxopropyl]sulfonylethyl]-9-oxothioxanthen-2-yl]ethylsulfonyl]propanoate;2-(1-methylsulfonylethyl)-4-[1-(trifluoromethylsulfonyl)ethyl]thioxanthen-9-one is sourced from PubChem (CID 158511052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).