10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one

C144H122Br2Cl7F16O20S10+3 — CID 161155842

IUPAC10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc(-[s+]2c3cc(Cl)c(Cl)cc3c(=O)c3cc(Cl)c(Cl)cc32)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOOOc1c(C(C)C)cc(C(C)C)cc1C(C)C.CSOOOc1c(C(C)C)cc(C(C)C)cc1C(C)C.CSOOOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(-[s+]2c3c(F)c(F)c(F)c(F)c3c(=O)c3c(F)c(F)c(F)c(F)c32)cc1.Cc1ccc(-[s+]2c3ccc(Br)cc3c(=O)c3cc(Br)ccc32)cc1.O=c1c2cc(Cl)ccc2[s+](-c2ccc(Cl)cc2)c2ccc(Cl)cc12.O=c1c2cc(F)ccc2[s+](-c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C23H17Cl4OS.C20H13Br2OS.C20H7F8OS.C19H10Cl3OS.C19H11F2OS.2C16H26O3S.C9H6F6O3S.2CH4O3S/c1-23(2,3)12-4-6-13(7-5-12)29-20-10-18(26)16(24)8-14(20)22(28)15-9-17(25)19(27)11-21(15)29;1-12-2-6-15(7-3-12)24-18-8-4-13(21)10-16(18)20(23)17-11-14(22)5-9-19(17)24;1-6-2-4-7(5-3-6)30-19-8(10(21)12(23)14(25)16(19)27)18(29)9-11(22)13(24)15(26)17(28)20(9)30;20-11-1-5-14(6-2-11)24-17-7-3-12(21)9-15(17)19(23)16-10-13(22)4-8-18(16)24;20-12-6-8-17-15(10-12)19(22)16-11-13(21)7-9-18(16)23(17)14-4-2-1-3-5-14;2*1-10(2)13-8-14(11(3)4)16(17-18-19-20-7)15(9-13)12(5)6;1-19-18-17-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15;2*1-5(2,3)4/h4-11H,1-3H3;2-11H,1H3;2-5H,1H3;1-10H;1-11H;2*8-12H,1-7H3;2-4H,1H3;2*1H3,(H,2,3,4)/q5*+1;;;;;/p-2
InChIKeyAJZTVDJOWXCIIR-UHFFFAOYSA-L
MW3205.16 g/mol
LogP48.58
Rot. Bonds23

About 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one

10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one (PubChem CID 161155842) has the molecular formula C144H122Br2Cl7F16O20S10+3 and a molecular weight of 3205.16 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one
PubChem CID161155842
Molecular FormulaC144H122Br2Cl7F16O20S10+3
Molecular Weight3205.16 g/mol
Exact Mass3197.17
IUPAC Name10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one
SMILESCC(C)(C)c1ccc(-[s+]2c3cc(Cl)c(Cl)cc3c(=O)c3cc(Cl)c(Cl)cc32)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOOOc1c(C(C)C)cc(C(C)C)cc1C(C)C.CSOOOc1c(C(C)C)cc(C(C)C)cc1C(C)C.CSOOOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(-[s+]2c3c(F)c(F)c(F)c(F)c3c(=O)c3c(F)c(F)c(F)c(F)c32)cc1.Cc1ccc(-[s+]2c3ccc(Br)cc3c(=O)c3cc(Br)ccc32)cc1.O=c1c2cc(Cl)ccc2[s+](-c2ccc(Cl)cc2)c2ccc(Cl)cc12.O=c1c2cc(F)ccc2[s+](-c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C23H17Cl4OS.C20H13Br2OS.C20H7F8OS.C19H10Cl3OS.C19H11F2OS.2C16H26O3S.C9H6F6O3S.2CH4O3S/c1-23(2,3)12-4-6-13(7-5-12)29-20-10-18(26)16(24)8-14(20)22(28)15-9-17(25)19(27)11-21(15)29;1-12-2-6-15(7-3-12)24-18-8-4-13(21)10-16(18)20(23)17-11-14(22)5-9-19(17)24;1-6-2-4-7(5-3-6)30-19-8(10(21)12(23)14(25)16(19)27)18(29)9-11(22)13(24)15(26)17(28)20(9)30;20-11-1-5-14(6-2-11)24-17-7-3-12(21)9-15(17)19(23)16-10-13(22)4-8-18(16)24;20-12-6-8-17-15(10-12)19(22)16-11-13(21)7-9-18(16)23(17)14-4-2-1-3-5-14;2*1-10(2)13-8-14(11(3)4)16(17-18-19-20-7)15(9-13)12(5)6;1-19-18-17-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15;2*1-5(2,3)4/h4-11H,1-3H3;2-11H,1H3;2-5H,1H3;1-10H;1-11H;2*8-12H,1-7H3;2-4H,1H3;2*1H3,(H,2,3,4)/q5*+1;;;;;/p-2
InChIKeyAJZTVDJOWXCIIR-UHFFFAOYSA-L
XLogP48.58
TPSA282.82 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms199
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003205.16
LogP ≤ 548.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one?
The IUPAC name of 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one (CID 161155842) is 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one.
What is the SMILES notation for 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one?
The canonical SMILES for 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one is CC(C)(C)c1ccc(-[s+]2c3cc(Cl)c(Cl)cc3c(=O)c3cc(Cl)c(Cl)cc32)cc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CSOOOc1c(C(C)C)cc(C(C)C)cc1C(C)C.CSOOOc1c(C(C)C)cc(C(C)C)cc1C(C)C.CSOOOc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1ccc(-[s+]2c3c(F)c(F)c(F)c(F)c3c(=O)c3c(F)c(F)c(F)c(F)c32)cc1.Cc1ccc(-[s+]2c3ccc(Br)cc3c(=O)c3cc(Br)ccc32)cc1.O=c1c2cc(Cl)ccc2[s+](-c2ccc(Cl)cc2)c2ccc(Cl)cc12.O=c1c2cc(F)ccc2[s+](-c2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one?
The InChIKey is AJZTVDJOWXCIIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H17Cl4OS.C20H13Br2OS.C20H7F8OS.C19H10Cl3OS.C19H11F2OS.2C16H26O3S.C9H6F6O3S.2CH4O3S/c1-23(2,3)12-4-6-13(7-5-12)29-20-10-18(26)16(24)8-14(20)22(28)15-9-17(25)19(27)11-21(15)29;1-12-2-6-15(7-3-12)24-18-8-4-13(21)10-16(18)20(23)17-11-14(22)5-9-19(17)24;1-6-2-4-7(5-3-6)30-19-8(10(21)12(23)14(25)16(19)27)18(29)9-11(22)13(24)15(26)17(28)20(9)30;20-11-1-5-14(6-2-11)24-17-7-3-12(21)9-15(17)19(23)16-10-13(22)4-8-18(16)24;20-12-6-8-17-15(10-12)19(22)16-11-13(21)7-9-18(16)23(17)14-4-2-1-3-5-14;2*1-10(2)13-8-14(11(3)4)16(17-18-19-20-7)15(9-13)12(5)6;1-19-18-17-16-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15;2*1-5(2,3)4/h4-11H,1-3H3;2-11H,1H3;2-5H,1H3;1-10H;1-11H;2*8-12H,1-7H3;2-4H,1H3;2*1H3,(H,2,3,4)/q5*+1;;;;;/p-2.
What are the key properties of 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one?
10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one has a molecular weight of 3205.16 g/mol, XLogP of 48.58, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)-2,3,6,7-tetrachlorothioxanthen-10-ium-9-one;2,7-dibromo-10-(4-methylphenyl)thioxanthen-10-ium-9-one;2,7-dichloro-10-(4-chlorophenyl)thioxanthen-10-ium-9-one;2,7-difluoro-10-phenylthioxanthen-10-ium-9-one;methanesulfonate;1-methylsulfanyloxyperoxy-3,5-bis(trifluoromethyl)benzene;bis(2-methylsulfanyloxyperoxy-1,3,5-tri(propan-2-yl)benzene);1,2,3,4,5,6,7,8-octafluoro-10-(4-methylphenyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 161155842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).