2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate

C8H15NO6S — CID 89396571

IUPAC2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CCC(OS(=O)(=O)O)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H15NO6S/c1-5-6-8(7(10)11,9(2,3)4)15-16(12,13)14/h5H,1,6H2,2-4H3,(H-,10,11,12,13,14)
InChIKeyBAKMEAZQEZVACH-UHFFFAOYSA-N
MW253.28 g/mol
LogP-1.47
Rot. Bonds6

About 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate

2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate (PubChem CID 89396571) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate.

Molecular Properties

Compound Name2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate
PubChem CID89396571
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate
SMILESC=CCC(OS(=O)(=O)O)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C8H15NO6S/c1-5-6-8(7(10)11,9(2,3)4)15-16(12,13)14/h5H,1,6H2,2-4H3,(H-,10,11,12,13,14)
InChIKeyBAKMEAZQEZVACH-UHFFFAOYSA-N
XLogP-1.47
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate?
The IUPAC name of 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate (CID 89396571) is 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate.
What is the SMILES notation for 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate?
The canonical SMILES for 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate is C=CCC(OS(=O)(=O)O)(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate?
The InChIKey is BAKMEAZQEZVACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-5-6-8(7(10)11,9(2,3)4)15-16(12,13)14/h5H,1,6H2,2-4H3,(H-,10,11,12,13,14).
What are the key properties of 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate?
2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate has a molecular weight of 253.28 g/mol, XLogP of -1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate is sourced from PubChem (CID 89396571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).