(2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate

C14H11NO5S — CID 22082177

IUPAC(2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C14H11NO5S/c16-13-7-8-14(17)15(13)20-21(18,19)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2
InChIKeySSWULYWUYZXRHV-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.61
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate

(2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate (PubChem CID 22082177) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate
PubChem CID22082177
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C14H11NO5S/c16-13-7-8-14(17)15(13)20-21(18,19)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2
InChIKeySSWULYWUYZXRHV-UHFFFAOYSA-N
XLogP1.61
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate (CID 22082177) is (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate is O=C1CCC(=O)N1OS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate?
The InChIKey is SSWULYWUYZXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-13-7-8-14(17)15(13)20-21(18,19)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate?
(2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate has a molecular weight of 305.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate is sourced from PubChem (CID 22082177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).