About [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene (PubChem CID 161158431) has the molecular formula C56H58O18S3
and a molecular weight of 1115.26 g/mol. Its IUPAC name is [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene.
Molecular Properties
| Compound Name | [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene |
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| PubChem CID | 161158431 |
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| Molecular Formula | C56H58O18S3 |
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| Molecular Weight | 1115.26 g/mol |
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| Exact Mass | 1114.28 |
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| IUPAC Name | [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene |
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| SMILES | C=CCOc1ccc(S(=O)(=O)c2ccc(OCC=C)cc2)cc1.CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1.CC(C)(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1 |
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| InChI | InChI=1S/C22H26O8S.C18H18O4S.C16H14O6S/c1-21(2,3)29-19(23)27-15-7-11-17(12-8-15)31(25,26)18-13-9-16(10-14-18)28-20(24)30-22(4,5)6;1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2;1-11(17)21-13-3-7-15(8-4-13)23(19,20)16-9-5-14(6-10-16)22-12(2)18/h7-14H,1-6H3;3-12H,1-2,13-14H2;3-10H,1-2H3 |
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| InChIKey | UPPJASHSKXHWBO-UHFFFAOYSA-N |
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| XLogP | 11.17 |
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| TPSA | 244.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 77 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1115.26 |
| LogP ≤ 5 | 11.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Analyze [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
The IUPAC name of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene (CID 161158431) is [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene.
What is the SMILES notation for [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
The canonical SMILES for [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene is C=CCOc1ccc(S(=O)(=O)c2ccc(OCC=C)cc2)cc1.CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1.CC(C)(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
The InChIKey is UPPJASHSKXHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S.C18H18O4S.C16H14O6S/c1-21(2,3)29-19(23)27-15-7-11-17(12-8-15)31(25,26)18-13-9-16(10-14-18)28-20(24)30-22(4,5)6;1-3-13-21-15-5-9-17(10-6-15)23(19,20)18-11-7-16(8-12-18)22-14-4-2;1-11(17)21-13-3-7-15(8-4-13)23(19,20)16-9-5-14(6-10-16)22-12(2)18/h7-14H,1-6H3;3-12H,1-2,13-14H2;3-10H,1-2H3.
What are the key properties of [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene?
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene has a molecular weight of 1115.26 g/mol, XLogP of 11.17, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene is sourced from PubChem (CID 161158431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).