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

C8H12NO7S- — CID 140645547

IUPAC3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate
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)/p-1
InChIKeyDJDMTEUQRNKOFO-UHFFFAOYSA-M
MW266.25 g/mol
LogP-1.89
Rot. Bonds5

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

3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate (PubChem CID 140645547) has the molecular formula C8H12NO7S- and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate
PubChem CID140645547
Molecular FormulaC8H12NO7S-
Molecular Weight266.25 g/mol
Exact Mass266.03
IUPAC Name3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate
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)/p-1
InChIKeyDJDMTEUQRNKOFO-UHFFFAOYSA-M
XLogP-1.89
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonic acid
CID 90246285
(1-Ethoxy-1-oxopropan-2-yl) 2-(butylsulfonylamino)-3-methylbutanoate
CID 163857453
Oxolan-3-yl 2-amino-4-methylsulfonylbutanoate
CID 63556669

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate?
The IUPAC name of 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate (CID 140645547) is 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate.
What is the SMILES notation for 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate?
The canonical SMILES for 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate 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-sulfonate?
The InChIKey is DJDMTEUQRNKOFO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate?
3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate has a molecular weight of 266.25 g/mol, XLogP of -1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(2-oxooxolan-3-yl)oxybutane-1-sulfonate is sourced from PubChem (CID 140645547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).