About disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid
disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid (PubChem CID 19869025) has the molecular formula C16H16N2Na2O10S+2
and a molecular weight of 474.36 g/mol. Its IUPAC name is disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid.
Molecular Properties
| Compound Name | disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid |
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| PubChem CID | 19869025 |
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| Molecular Formula | C16H16N2Na2O10S+2 |
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| Molecular Weight | 474.36 g/mol |
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| Exact Mass | 474.03 |
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| IUPAC Name | disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid |
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| SMILES | O=C1CCC(C(=O)ON2OCC(NC(=O)C(c3ccccc3)S(=O)(=O)O)C2=O)O1.[Na+].[Na+] |
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| InChI | InChI=1S/C16H16N2O10S.2Na/c19-12-7-6-11(27-12)16(22)28-18-15(21)10(8-26-18)17-14(20)13(29(23,24)25)9-4-2-1-3-5-9;;/h1-5,10-11,13H,6-8H2,(H,17,20)(H,23,24,25);;/q;2*+1 |
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| InChIKey | DLVBDTWNCKLMKV-UHFFFAOYSA-N |
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| XLogP | -6.95 |
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| TPSA | 165.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.36 |
| LogP ≤ 5 | -6.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
The IUPAC name of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid (CID 19869025) is disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid.
What is the SMILES notation for disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
The canonical SMILES for disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid is O=C1CCC(C(=O)ON2OCC(NC(=O)C(c3ccccc3)S(=O)(=O)O)C2=O)O1.[Na+].[Na+].
What is the InChIKey of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
The InChIKey is DLVBDTWNCKLMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O10S.2Na/c19-12-7-6-11(27-12)16(22)28-18-15(21)10(8-26-18)17-14(20)13(29(23,24)25)9-4-2-1-3-5-9;;/h1-5,10-11,13H,6-8H2,(H,17,20)(H,23,24,25);;/q;2*+1.
What are the key properties of disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid?
disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid has a molecular weight of 474.36 g/mol, XLogP of -6.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-oxo-2-[[3-oxo-2-(5-oxooxolane-2-carbonyl)oxy-1,2-oxazolidin-4-yl]amino]-1-phenylethanesulfonic acid is sourced from PubChem (CID 19869025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).