About [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate
[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate (PubChem CID 59875077) has the molecular formula C26H54O16S5
and a molecular weight of 783.04 g/mol. Its IUPAC name is [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate.
Molecular Properties
| Compound Name | [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate |
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| PubChem CID | 59875077 |
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| Molecular Formula | C26H54O16S5 |
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| Molecular Weight | 783.04 g/mol |
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| Exact Mass | 782.20 |
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| IUPAC Name | [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate |
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| SMILES | CCC[C@@](C)(COCCS(=O)(=O)[C@@](C)(CCC)COS(=O)(=O)OC)S(=O)(=O)CCOC[C@](C)(CCC)S(=O)(=O)CCOS(=O)(=O)OC |
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| InChI | InChI=1S/C26H54O16S5/c1-9-12-24(4,21-40-16-19-44(29,30)26(6,14-11-3)23-42-47(35,36)38-8)43(27,28)18-15-39-22-25(5,13-10-2)45(31,32)20-17-41-46(33,34)37-7/h9-23H2,1-8H3/t24-,25-,26-/m0/s1 |
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| InChIKey | IFXWBTNRBSKVAV-GSDHBNRESA-N |
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| XLogP | 1.76 |
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| TPSA | 226.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 783.04 |
| LogP ≤ 5 | 1.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate?
The IUPAC name of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate (CID 59875077) is [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate.
What is the SMILES notation for [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate?
The canonical SMILES for [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate is CCC[C@@](C)(COCCS(=O)(=O)[C@@](C)(CCC)COS(=O)(=O)OC)S(=O)(=O)CCOC[C@](C)(CCC)S(=O)(=O)CCOS(=O)(=O)OC.
What is the InChIKey of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate?
The InChIKey is IFXWBTNRBSKVAV-GSDHBNRESA-N. The full InChI is InChI=1S/C26H54O16S5/c1-9-12-24(4,21-40-16-19-44(29,30)26(6,14-11-3)23-42-47(35,36)38-8)43(27,28)18-15-39-22-25(5,13-10-2)45(31,32)20-17-41-46(33,34)37-7/h9-23H2,1-8H3/t24-,25-,26-/m0/s1.
What are the key properties of [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate?
[(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate has a molecular weight of 783.04 g/mol, XLogP of 1.76, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[(2S)-2-[2-[(2S)-2-(2-methoxysulfonyloxyethylsulfonyl)-2-methylpentoxy]ethylsulfonyl]-2-methylpentoxy]ethylsulfonyl]-2-methylpentyl] methyl sulfate is sourced from PubChem (CID 59875077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).