5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid

C13H19NO7S — CID 88855971

IUPAC5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid
SMILESCC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H19NO7S/c1-12(2,10(11(17)18)22(19,20)21)7-13(3,4)14-8(15)5-6-9(14)16/h5-6,10H,7H2,1-4H3,(H,17,18)(H,19,20,21)
InChIKeyOYRMLFCDZZFTAZ-UHFFFAOYSA-N
MW333.36 g/mol
LogP0.45
Rot. Bonds6

About 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid

5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid (PubChem CID 88855971) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid
PubChem CID88855971
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC Name5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid
SMILESCC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H19NO7S/c1-12(2,10(11(17)18)22(19,20)21)7-13(3,4)14-8(15)5-6-9(14)16/h5-6,10H,7H2,1-4H3,(H,17,18)(H,19,20,21)
InChIKeyOYRMLFCDZZFTAZ-UHFFFAOYSA-N
XLogP0.45
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid?
The IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid (CID 88855971) is 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid is CC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid?
The InChIKey is OYRMLFCDZZFTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7S/c1-12(2,10(11(17)18)22(19,20)21)7-13(3,4)14-8(15)5-6-9(14)16/h5-6,10H,7H2,1-4H3,(H,17,18)(H,19,20,21).
What are the key properties of 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid?
5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid has a molecular weight of 333.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-2-sulfohexanoic acid is sourced from PubChem (CID 88855971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).