10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate

C123H112F8O24S8 — CID 159334733

IUPAC10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate
SMILESCC(C)C(=O)OCCOc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)C(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.CCC(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCc1ccc(OCc2ccc(-[s+]3c4ccccc4c(=O)c4ccccc43)cc2)cc1.CS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[O-]OOSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H23O2S.C25H23O4S.C24H21O3S.C23H19O3S.C15H24O3S.C6HF5O3S.CHF3O3S.CH4O3S/c1-2-20-11-15-22(16-12-20)30-19-21-13-17-23(18-14-21)31-26-9-5-3-7-24(26)28(29)25-8-4-6-10-27(25)31;1-17(2)25(27)29-16-15-28-18-11-13-19(14-12-18)30-22-9-5-3-7-20(22)24(26)21-8-4-6-10-23(21)30;1-16(2)24(26)27-15-17-11-13-18(14-12-17)28-21-9-5-3-7-19(21)23(25)20-8-4-6-10-22(20)28;1-2-22(24)26-15-16-11-13-17(14-12-16)27-20-9-5-3-7-18(20)23(25)19-8-4-6-10-21(19)27;1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;2-1(3,4)8(5,6)7;1-5(2,3)4/h3-18H,2,19H2,1H3;3-14,17H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;3-14H,2,15H2,1H3;7-11,16H,1-6H3;12H;(H,5,6,7);1H3,(H,2,3,4)/q4*+1;;;;/p-4
InChIKeyUBIBAELIKQCVKX-UHFFFAOYSA-J
MW2382.74 g/mol
LogP29.35
Rot. Bonds28

About 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate

10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate (PubChem CID 159334733) has the molecular formula C123H112F8O24S8 and a molecular weight of 2382.74 g/mol. Its IUPAC name is 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate
PubChem CID159334733
Molecular FormulaC123H112F8O24S8
Molecular Weight2382.74 g/mol
Exact Mass2380.52
IUPAC Name10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate
SMILESCC(C)C(=O)OCCOc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)C(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.CCC(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCc1ccc(OCc2ccc(-[s+]3c4ccccc4c(=O)c4ccccc43)cc2)cc1.CS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[O-]OOSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H23O2S.C25H23O4S.C24H21O3S.C23H19O3S.C15H24O3S.C6HF5O3S.CHF3O3S.CH4O3S/c1-2-20-11-15-22(16-12-20)30-19-21-13-17-23(18-14-21)31-26-9-5-3-7-24(26)28(29)25-8-4-6-10-27(25)31;1-17(2)25(27)29-16-15-28-18-11-13-19(14-12-18)30-22-9-5-3-7-20(22)24(26)21-8-4-6-10-23(21)30;1-16(2)24(26)27-15-17-11-13-18(14-12-17)28-21-9-5-3-7-19(21)23(25)20-8-4-6-10-22(20)28;1-2-22(24)26-15-16-11-13-17(14-12-16)27-20-9-5-3-7-18(20)23(25)19-8-4-6-10-21(19)27;1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;2-1(3,4)8(5,6)7;1-5(2,3)4/h3-18H,2,19H2,1H3;3-14,17H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;3-14H,2,15H2,1H3;7-11,16H,1-6H3;12H;(H,5,6,7);1H3,(H,2,3,4)/q4*+1;;;;/p-4
InChIKeyUBIBAELIKQCVKX-UHFFFAOYSA-J
XLogP29.35
TPSA363.08 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002382.74
LogP ≤ 529.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate?
The IUPAC name of 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate (CID 159334733) is 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate.
What is the SMILES notation for 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate?
The canonical SMILES for 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate is CC(C)C(=O)OCCOc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)C(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CC(C)c1cc(C(C)C)c(SOO[O-])c(C(C)C)c1.CCC(=O)OCc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.CCc1ccc(OCc2ccc(-[s+]3c4ccccc4c(=O)c4ccccc43)cc2)cc1.CS(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)F.[O-]OOSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate?
The InChIKey is UBIBAELIKQCVKX-UHFFFAOYSA-J. The full InChI is InChI=1S/C28H23O2S.C25H23O4S.C24H21O3S.C23H19O3S.C15H24O3S.C6HF5O3S.CHF3O3S.CH4O3S/c1-2-20-11-15-22(16-12-20)30-19-21-13-17-23(18-14-21)31-26-9-5-3-7-24(26)28(29)25-8-4-6-10-27(25)31;1-17(2)25(27)29-16-15-28-18-11-13-19(14-12-18)30-22-9-5-3-7-20(22)24(26)21-8-4-6-10-23(21)30;1-16(2)24(26)27-15-17-11-13-18(14-12-17)28-21-9-5-3-7-19(21)23(25)20-8-4-6-10-22(20)28;1-2-22(24)26-15-16-11-13-17(14-12-16)27-20-9-5-3-7-18(20)23(25)19-8-4-6-10-21(19)27;1-9(2)12-7-13(10(3)4)15(19-18-17-16)14(8-12)11(5)6;7-1-2(8)4(10)6(15-14-13-12)5(11)3(1)9;2-1(3,4)8(5,6)7;1-5(2,3)4/h3-18H,2,19H2,1H3;3-14,17H,15-16H2,1-2H3;3-14,16H,15H2,1-2H3;3-14H,2,15H2,1H3;7-11,16H,1-6H3;12H;(H,5,6,7);1H3,(H,2,3,4)/q4*+1;;;;/p-4.
What are the key properties of 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate?
10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate has a molecular weight of 2382.74 g/mol, XLogP of 29.35, 28 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[(4-ethylphenoxy)methyl]phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-oxidoperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]ethyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl 2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl]methyl propanoate;1,2,3,4,5-pentafluoro-6-oxidoperoxysulfanylbenzene;trifluoromethanesulfonate is sourced from PubChem (CID 159334733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).