C153H148O28S15+4 — CID 158008554
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;10-[4-(3-hydroxypropoxy)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 158008554) has the molecular formula C153H148O28S15+4 and a molecular weight of 2915.84 g/mol. Its IUPAC name is 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;10-[4-(3-hydroxypropoxy)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.
| Compound Name | 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;10-[4-(3-hydroxypropoxy)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 | 158008554 |
| Molecular Formula | C153H148O28S15+4 |
| Molecular Weight | 2915.84 g/mol |
| Exact Mass | 2912.59 |
| IUPAC Name | 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;10-[4-(3-hydroxypropoxy)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 |
| SMILES | 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-].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.O=c1c2ccccc2[s+](-c2ccc(OCCCO)cc2)c2ccccc12 |
| InChI | InChI=1S/C39H30O8S6.C39H30O6S4.C22H19O3S.C21H17O2S.C16H26O3S.C15H24O3S.CH4O3S/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;23-14-5-15-25-16-10-12-17(13-11-16)26-20-8-3-1-6-18(20)22(24)19-7-2-4-9-21(19)26;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;1-5(2,3)4/h1-8,10-25H,9,26-27H2;1-8,10-25H,9,26-27H2;1-4,6-13,23H,5,14-15H2;1-12,22H,13-14H2;8-12H,1-7H3;7-11H,1-6H3,(H,16,17,18);1H3,(H,2,3,4)/q2*+2;2*+1;;;/p-2 |
| InChIKey | QCWFQNUIPLRNFP-UHFFFAOYSA-L |
| XLogP | 33.00 |
| TPSA | 449.22 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 196 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2915.84 |
| LogP ≤ 5 | 33.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 29 |
| 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'} |
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