About tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid (PubChem CID 173298019) has the molecular formula C29H34O9S2
and a molecular weight of 590.72 g/mol. Its IUPAC name is tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid.
Molecular Properties
| Compound Name | tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid |
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| PubChem CID | 173298019 |
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| Molecular Formula | C29H34O9S2 |
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| Molecular Weight | 590.72 g/mol |
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| Exact Mass | 590.16 |
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| IUPAC Name | tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid |
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| SMILES | CC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.CS(=O)(=O)O |
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| InChI | InChI=1S/C28H30O6S.CH4O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;1-5(2,3)4/h7-17,35H,1-6H3;1H3,(H,2,3,4) |
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| InChIKey | LPURNDQMLRQBSX-UHFFFAOYSA-N |
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| XLogP | 7.44 |
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| TPSA | 125.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.72 |
| LogP ≤ 5 | 7.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?
The IUPAC name of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid (CID 173298019) is tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid.
What is the SMILES notation for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?
The canonical SMILES for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid is CC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.CS(=O)(=O)O.
What is the InChIKey of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?
The InChIKey is LPURNDQMLRQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S.CH4O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;1-5(2,3)4/h7-17,35H,1-6H3;1H3,(H,2,3,4).
What are the key properties of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid?
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid has a molecular weight of 590.72 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;methanesulfonic acid is sourced from PubChem (CID 173298019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).