3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate

C153H151O36S20+3 — CID 160552043

IUPAC3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)c1ccc([S+]2c3ccc(S(C)(=O)=O)cc3S(=O)(=O)c3cc(S(C)(=O)=O)ccc32)cc1.O=S(=O)(CCCS(=O)(=O)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccc(OCCCOc3ccc([S+]4c5ccccc5S(=O)(=O)c5ccccc54)cc3)cc2)c2ccccc21.O=c1c2ccccc2[s+](-c2ccc(CCO)cc2)c2ccccc12
InChIInChI=1S/C39H30O8S6.C39H30O6S4.C21H19O8S5.C21H17O2S.C16H26O3S.C15H24O3S.2CH4O3S/c40-50(41,30-22-18-28(19-23-30)48-32-10-1-5-14-36(32)52(44,45)37-15-6-2-11-33(37)48)26-9-27-51(42,43)31-24-20-29(21-25-31)49-34-12-3-7-16-38(34)53(46,47)39-17-8-4-13-35(39)49;40-48(41)36-14-5-1-10-32(36)46(33-11-2-6-15-37(33)48)30-22-18-28(19-23-30)44-26-9-27-45-29-20-24-31(25-21-29)47-34-12-3-7-16-38(34)49(42,43)39-17-8-4-13-35(39)47;1-31(22,23)15-6-4-14(5-7-15)30-18-10-8-16(32(2,24)25)12-20(18)34(28,29)21-13-17(33(3,26)27)9-11-19(21)30;22-14-13-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)21(23)18-6-2-4-8-20(18)24;1-10(2)13-8-14(11(3)4)16(20-19-18-17-7)15(9-13)12(5)6;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;2*1-5(2,3)4/h1-8,10-25H,9,26-27H2;1-8,10-25H,9,26-27H2;4-13H,1-3H3;1-12,22H,13-14H2;8-12H,1-7H3;7-11H,1-6H3,(H,16,17,18);2*1H3,(H,2,3,4)/q2*+2;2*+1;;;;/p-3
InChIKeyCHEDQVFZLWMYLD-UHFFFAOYSA-K
MW3207.19 g/mol
LogP29.45
Rot. Bonds34

About 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate

3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 160552043) has the molecular formula C153H151O36S20+3 and a molecular weight of 3207.19 g/mol. Its IUPAC name is 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID160552043
Molecular FormulaC153H151O36S20+3
Molecular Weight3207.19 g/mol
Exact Mass3203.44
IUPAC Name3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)c1ccc([S+]2c3ccc(S(C)(=O)=O)cc3S(=O)(=O)c3cc(S(C)(=O)=O)ccc32)cc1.O=S(=O)(CCCS(=O)(=O)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccc(OCCCOc3ccc([S+]4c5ccccc5S(=O)(=O)c5ccccc54)cc3)cc2)c2ccccc21.O=c1c2ccccc2[s+](-c2ccc(CCO)cc2)c2ccccc12
InChIInChI=1S/C39H30O8S6.C39H30O6S4.C21H19O8S5.C21H17O2S.C16H26O3S.C15H24O3S.2CH4O3S/c40-50(41,30-22-18-28(19-23-30)48-32-10-1-5-14-36(32)52(44,45)37-15-6-2-11-33(37)48)26-9-27-51(42,43)31-24-20-29(21-25-31)49-34-12-3-7-16-38(34)53(46,47)39-17-8-4-13-35(39)49;40-48(41)36-14-5-1-10-32(36)46(33-11-2-6-15-37(33)48)30-22-18-28(19-23-30)44-26-9-27-45-29-20-24-31(25-21-29)47-34-12-3-7-16-38(34)49(42,43)39-17-8-4-13-35(39)47;1-31(22,23)15-6-4-14(5-7-15)30-18-10-8-16(32(2,24)25)12-20(18)34(28,29)21-13-17(33(3,26)27)9-11-19(21)30;22-14-13-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)21(23)18-6-2-4-8-20(18)24;1-10(2)13-8-14(11(3)4)16(20-19-18-17-7)15(9-13)12(5)6;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;2*1-5(2,3)4/h1-8,10-25H,9,26-27H2;1-8,10-25H,9,26-27H2;4-13H,1-3H3;1-12,22H,13-14H2;8-12H,1-7H3;7-11H,1-6H3,(H,16,17,18);2*1H3,(H,2,3,4)/q2*+2;2*+1;;;;/p-3
InChIKeyCHEDQVFZLWMYLD-UHFFFAOYSA-K
XLogP29.45
TPSA596.45 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms209
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003207.19
LogP ≤ 529.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 160552043) is 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COOOSc1c(C(C)C)cc(C(C)C)cc1C(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)c1ccc([S+]2c3ccc(S(C)(=O)=O)cc3S(=O)(=O)c3cc(S(C)(=O)=O)ccc32)cc1.O=S(=O)(CCCS(=O)(=O)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1)c1ccc([S+]2c3ccccc3S(=O)(=O)c3ccccc32)cc1.O=S1(=O)c2ccccc2[S+](c2ccc(OCCCOc3ccc([S+]4c5ccccc5S(=O)(=O)c5ccccc54)cc3)cc2)c2ccccc21.O=c1c2ccccc2[s+](-c2ccc(CCO)cc2)c2ccccc12.
What is the InChIKey of 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is CHEDQVFZLWMYLD-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H30O8S6.C39H30O6S4.C21H19O8S5.C21H17O2S.C16H26O3S.C15H24O3S.2CH4O3S/c40-50(41,30-22-18-28(19-23-30)48-32-10-1-5-14-36(32)52(44,45)37-15-6-2-11-33(37)48)26-9-27-51(42,43)31-24-20-29(21-25-31)49-34-12-3-7-16-38(34)53(46,47)39-17-8-4-13-35(39)49;40-48(41)36-14-5-1-10-32(36)46(33-11-2-6-15-37(33)48)30-22-18-28(19-23-30)44-26-9-27-45-29-20-24-31(25-21-29)47-34-12-3-7-16-38(34)49(42,43)39-17-8-4-13-35(39)47;1-31(22,23)15-6-4-14(5-7-15)30-18-10-8-16(32(2,24)25)12-20(18)34(28,29)21-13-17(33(3,26)27)9-11-19(21)30;22-14-13-15-9-11-16(12-10-15)24-19-7-3-1-5-17(19)21(23)18-6-2-4-8-20(18)24;1-10(2)13-8-14(11(3)4)16(20-19-18-17-7)15(9-13)12(5)6;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;2*1-5(2,3)4/h1-8,10-25H,9,26-27H2;1-8,10-25H,9,26-27H2;4-13H,1-3H3;1-12,22H,13-14H2;8-12H,1-7H3;7-11H,1-6H3,(H,16,17,18);2*1H3,(H,2,3,4)/q2*+2;2*+1;;;;/p-3.
What are the key properties of 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate?
3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 3207.19 g/mol, XLogP of 29.45, 34 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(methylsulfonyl)-10-(4-methylsulfonylphenyl)thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenoxy]propoxy]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-[3-[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl]sulfonylpropylsulfonyl]phenyl]thianthren-10-ium 5,5-dioxide;10-[4-(2-hydroxyethyl)phenyl]thioxanthen-10-ium-9-one;methanesulfonate;2-methoxyperoxysulfanyl-1,3,5-tri(propan-2-yl)benzene;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 160552043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).