About potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate
potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate (PubChem CID 58969688) has the molecular formula C18H29KO10S2
and a molecular weight of 508.65 g/mol. Its IUPAC name is potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate.
Molecular Properties
| Compound Name | potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate |
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| PubChem CID | 58969688 |
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| Molecular Formula | C18H29KO10S2 |
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| Molecular Weight | 508.65 g/mol |
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| Exact Mass | 508.08 |
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| IUPAC Name | potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate |
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| SMILES | C=C(COC(=O)CCO)COC(=O)CCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+] |
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| InChI | InChI=1S/C18H30O10S2.K/c1-14(11-27-15(20)5-7-19)12-28-16(21)6-9-29-13-18(2,3)17(22)26-8-4-10-30(23,24)25;/h19H,1,4-13H2,2-3H3,(H,23,24,25);/q;+1/p-1 |
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| InChIKey | JIZKKDGTAFPATD-UHFFFAOYSA-M |
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| XLogP | -2.36 |
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| TPSA | 156.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.65 |
| LogP ≤ 5 | -2.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?
The IUPAC name of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate (CID 58969688) is potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?
The canonical SMILES for potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate is C=C(COC(=O)CCO)COC(=O)CCSCC(C)(C)C(=O)OCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?
The InChIKey is JIZKKDGTAFPATD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O10S2.K/c1-14(11-27-15(20)5-7-19)12-28-16(21)6-9-29-13-18(2,3)17(22)26-8-4-10-30(23,24)25;/h19H,1,4-13H2,2-3H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate?
potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate has a molecular weight of 508.65 g/mol, XLogP of -2.36, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[3-[3-[2-(3-hydroxypropanoyloxymethyl)prop-2-enoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 58969688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).