5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid

C14H21NO7S — CID 88855994

IUPAC5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
SMILESCOC(=O)C(C(C)(C)CC(C)(C)N1C(=O)C=CC1=O)S(=O)(=O)O
InChIInChI=1S/C14H21NO7S/c1-13(2,11(12(18)22-5)23(19,20)21)8-14(3,4)15-9(16)6-7-10(15)17/h6-7,11H,8H2,1-5H3,(H,19,20,21)
InChIKeyKYFSYIGUSVWZCD-UHFFFAOYSA-N
MW347.39 g/mol
LogP0.54
Rot. Bonds6

About 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid

5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid (PubChem CID 88855994) has the molecular formula C14H21NO7S and a molecular weight of 347.39 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
PubChem CID88855994
Molecular FormulaC14H21NO7S
Molecular Weight347.39 g/mol
Exact Mass347.10
IUPAC Name5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
SMILESCOC(=O)C(C(C)(C)CC(C)(C)N1C(=O)C=CC1=O)S(=O)(=O)O
InChIInChI=1S/C14H21NO7S/c1-13(2,11(12(18)22-5)23(19,20)21)8-14(3,4)15-9(16)6-7-10(15)17/h6-7,11H,8H2,1-5H3,(H,19,20,21)
InChIKeyKYFSYIGUSVWZCD-UHFFFAOYSA-N
XLogP0.54
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The IUPAC name of 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid (CID 88855994) is 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The canonical SMILES for 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid is COC(=O)C(C(C)(C)CC(C)(C)N1C(=O)C=CC1=O)S(=O)(=O)O.
What is the InChIKey of 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The InChIKey is KYFSYIGUSVWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO7S/c1-13(2,11(12(18)22-5)23(19,20)21)8-14(3,4)15-9(16)6-7-10(15)17/h6-7,11H,8H2,1-5H3,(H,19,20,21).
What are the key properties of 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid has a molecular weight of 347.39 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid is sourced from PubChem (CID 88855994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).