1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid

C6H6ClNO7S — CID 89150670

IUPAC1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC1C(=O)N(OC(=O)Cl)C(=O)C1S(=O)(=O)O
InChIInChI=1S/C6H6ClNO7S/c1-2-3(16(12,13)14)5(10)8(4(2)9)15-6(7)11/h2-3H,1H3,(H,12,13,14)
InChIKeySVEDNNCCSRGPPJ-UHFFFAOYSA-N
MW271.63 g/mol
LogP-0.46
Rot. Bonds2

About 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid

1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 89150670) has the molecular formula C6H6ClNO7S and a molecular weight of 271.63 g/mol. Its IUPAC name is 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID89150670
Molecular FormulaC6H6ClNO7S
Molecular Weight271.63 g/mol
Exact Mass270.96
IUPAC Name1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESCC1C(=O)N(OC(=O)Cl)C(=O)C1S(=O)(=O)O
InChIInChI=1S/C6H6ClNO7S/c1-2-3(16(12,13)14)5(10)8(4(2)9)15-6(7)11/h2-3H,1H3,(H,12,13,14)
InChIKeySVEDNNCCSRGPPJ-UHFFFAOYSA-N
XLogP-0.46
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid (CID 89150670) is 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid is CC1C(=O)N(OC(=O)Cl)C(=O)C1S(=O)(=O)O.
What is the InChIKey of 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is SVEDNNCCSRGPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO7S/c1-2-3(16(12,13)14)5(10)8(4(2)9)15-6(7)11/h2-3H,1H3,(H,12,13,14).
What are the key properties of 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid?
1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 271.63 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonochloridoyloxy-4-methyl-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 89150670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).