4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)

C16H19N3O14S3 — CID 159500977

About 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)

4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide) (PubChem CID 159500977) has the molecular formula C16H19N3O14S3 and a molecular weight of 573.54 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)
• PubChem CID: 159500977
• Molecular Formula: C16H19N3O14S3
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.00
• IUPAC Name: 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)
• SMILES: O=C(CCCN1C(=O)C=CC1=O)ONS.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C8H10N2O4S.C8H9NO4.2O3S/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h3-4,9,15H,1-2,5H2;3-4H,1-2,5H2,(H,12,13)
• InChIKey: LZJPBQHMGQYUJR-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 252.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)?

The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide) (CID 159500977) is 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide).

What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)?

The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide) is O=C(CCCN1C(=O)C=CC1=O)ONS.O=C(O)CCCN1C(=O)C=CC1=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)?

The InChIKey is LZJPBQHMGQYUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S.C8H9NO4.2O3S/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;10-6-3-4-7(11)9(6)5-1-2-8(12)13;2*1-4(2)3/h3-4,9,15H,1-2,5H2;3-4H,1-2,5H2,(H,12,13);;.

What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide)?

4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide) has a molecular weight of 573.54 g/mol, XLogP of -2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrol-1-yl)butanoic acid;(sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate;bis(sulfur trioxide) is sourced from PubChem (CID 159500977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).