(2,5-dioxopyrrol-1-yl) propane-2-sulfonate

C7H9NO5S — CID 21225839

IUPAC(2,5-dioxopyrrol-1-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C7H9NO5S/c1-5(2)14(11,12)13-8-6(9)3-4-7(8)10/h3-5H,1-2H3
InChIKeyVOOHNYSRQMOVPZ-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.42
Rot. Bonds3

About (2,5-dioxopyrrol-1-yl) propane-2-sulfonate

(2,5-dioxopyrrol-1-yl) propane-2-sulfonate (PubChem CID 21225839) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) propane-2-sulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) propane-2-sulfonate
PubChem CID21225839
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name(2,5-dioxopyrrol-1-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)ON1C(=O)C=CC1=O
InChIInChI=1S/C7H9NO5S/c1-5(2)14(11,12)13-8-6(9)3-4-7(8)10/h3-5H,1-2H3
InChIKeyVOOHNYSRQMOVPZ-UHFFFAOYSA-N
XLogP-0.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.42
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-dioxopyrrol-1-yl) propane-2-sulfonate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) propane-2-sulfonate (CID 21225839) is (2,5-dioxopyrrol-1-yl) propane-2-sulfonate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) propane-2-sulfonate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) propane-2-sulfonate is CC(C)S(=O)(=O)ON1C(=O)C=CC1=O.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) propane-2-sulfonate?
The InChIKey is VOOHNYSRQMOVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-5(2)14(11,12)13-8-6(9)3-4-7(8)10/h3-5H,1-2H3.
What are the key properties of (2,5-dioxopyrrol-1-yl) propane-2-sulfonate?
(2,5-dioxopyrrol-1-yl) propane-2-sulfonate has a molecular weight of 219.22 g/mol, XLogP of -0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) propane-2-sulfonate is sourced from PubChem (CID 21225839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).