(2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate

C11H9NO5S — CID 54072349

IUPAC(2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C11H9NO5S/c1-18(15,16)17-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyMHIHQZGLYLKZRY-UHFFFAOYSA-N
MW267.26 g/mol
LogP0.33
Rot. Bonds3

About (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate

(2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate (PubChem CID 54072349) has the molecular formula C11H9NO5S and a molecular weight of 267.26 g/mol. Its IUPAC name is (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate.

Molecular Properties

Compound Name(2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate
PubChem CID54072349
Molecular FormulaC11H9NO5S
Molecular Weight267.26 g/mol
Exact Mass267.02
IUPAC Name(2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C11H9NO5S/c1-18(15,16)17-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyMHIHQZGLYLKZRY-UHFFFAOYSA-N
XLogP0.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.33
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-dioxo-3-phenylpyrrol-1-yl) methanesulfonate?
The IUPAC name of (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate (CID 54072349) is (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate.
What is the SMILES notation for (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate?
The canonical SMILES for (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate is CS(=O)(=O)ON1C(=O)C=C(c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate?
The InChIKey is MHIHQZGLYLKZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S/c1-18(15,16)17-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate?
(2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate has a molecular weight of 267.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-phenylpyrrol-1-yl) methanesulfonate is sourced from PubChem (CID 54072349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).