(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate

C11H15BrNO8S+ — CID 19785798

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate
SMILESO=C(CBr)CCS(=O)(=O)CCC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C11H15BrNO8S/c12-7-8(14)3-5-22(19,20)6-4-11(17)21-13(18)9(15)1-2-10(13)16/h18H,1-7H2/q+1
InChIKeyORTSCDQKLRFEDO-UHFFFAOYSA-N
MW401.21 g/mol
LogP-0.34
Rot. Bonds8

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate (PubChem CID 19785798) has the molecular formula C11H15BrNO8S+ and a molecular weight of 401.21 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate
PubChem CID19785798
Molecular FormulaC11H15BrNO8S+
Molecular Weight401.21 g/mol
Exact Mass399.97
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate
SMILESO=C(CBr)CCS(=O)(=O)CCC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C11H15BrNO8S/c12-7-8(14)3-5-22(19,20)6-4-11(17)21-13(18)9(15)1-2-10(13)16/h18H,1-7H2/q+1
InChIKeyORTSCDQKLRFEDO-UHFFFAOYSA-N
XLogP-0.34
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate (CID 19785798) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate is O=C(CBr)CCS(=O)(=O)CCC(=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate?
The InChIKey is ORTSCDQKLRFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrNO8S/c12-7-8(14)3-5-22(19,20)6-4-11(17)21-13(18)9(15)1-2-10(13)16/h18H,1-7H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate has a molecular weight of 401.21 g/mol, XLogP of -0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(4-bromo-3-oxobutyl)sulfonylpropanoate is sourced from PubChem (CID 19785798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).