3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid

C8H13NO7S — CID 90246285

IUPAC3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)C(=O)OC1CCOC1=O
InChIInChI=1S/C8H13NO7S/c9-5(2-4-17(12,13)14)7(10)16-6-1-3-15-8(6)11/h5-6H,1-4,9H2,(H,12,13,14)
InChIKeyDJDMTEUQRNKOFO-UHFFFAOYSA-N
MW267.26 g/mol
LogP-1.55
Rot. Bonds5

About 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid

3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid (PubChem CID 90246285) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid
PubChem CID90246285
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid
SMILESNC(CCS(=O)(=O)O)C(=O)OC1CCOC1=O
InChIInChI=1S/C8H13NO7S/c9-5(2-4-17(12,13)14)7(10)16-6-1-3-15-8(6)11/h5-6H,1-4,9H2,(H,12,13,14)
InChIKeyDJDMTEUQRNKOFO-UHFFFAOYSA-N
XLogP-1.55
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid?
The IUPAC name of 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid (CID 90246285) is 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid is NC(CCS(=O)(=O)O)C(=O)OC1CCOC1=O.
What is the InChIKey of 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid?
The InChIKey is DJDMTEUQRNKOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO7S/c9-5(2-4-17(12,13)14)7(10)16-6-1-3-15-8(6)11/h5-6H,1-4,9H2,(H,12,13,14).
What are the key properties of 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid?
3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid has a molecular weight of 267.26 g/mol, XLogP of -1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 90246285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).