3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate

C14H11FNO7S- — CID 171591091

IUPAC3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate
SMILESO=C(OCCC(F)S(=O)(=O)[O-])c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12FNO7S/c15-11(24(20,21)22)7-8-23-14(19)9-1-3-10(4-2-9)16-12(17)5-6-13(16)18/h1-6,11H,7-8H2,(H,20,21,22)/p-1
InChIKeyZDGZFCQMPRESPL-UHFFFAOYSA-M
MW356.31 g/mol
LogP0.50
Rot. Bonds6

About 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate

3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate (PubChem CID 171591091) has the molecular formula C14H11FNO7S- and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate
PubChem CID171591091
Molecular FormulaC14H11FNO7S-
Molecular Weight356.31 g/mol
Exact Mass356.02
IUPAC Name3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate
SMILESO=C(OCCC(F)S(=O)(=O)[O-])c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H12FNO7S/c15-11(24(20,21)22)7-8-23-14(19)9-1-3-10(4-2-9)16-12(17)5-6-13(16)18/h1-6,11H,7-8H2,(H,20,21,22)/p-1
InChIKeyZDGZFCQMPRESPL-UHFFFAOYSA-M
XLogP0.50
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
3-hydroxypentyl 4-aminobenzoate
CID 142742949
1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
CID 86218281
2-[4-(3-methylbutoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1268917
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 19294222
5-(4-butan-2-ylbenzoyl)oxy-2,2,3-trifluoropentane-1-sulfonate
CID 176774446
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391
4-(2,5-dioxopyrrol-1-yl)benzoic acid;pyrrole-2,5-dione
CID 70630960
1-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 15166703
1,1,2-trifluoro-4-[4-(2-hydroxy-2-methylpropyl)benzoyl]oxybutane-1-sulfonic acid
CID 166895711

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate?
The IUPAC name of 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate (CID 171591091) is 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate.
What is the SMILES notation for 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate?
The canonical SMILES for 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate is O=C(OCCC(F)S(=O)(=O)[O-])c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate?
The InChIKey is ZDGZFCQMPRESPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12FNO7S/c15-11(24(20,21)22)7-8-23-14(19)9-1-3-10(4-2-9)16-12(17)5-6-13(16)18/h1-6,11H,7-8H2,(H,20,21,22)/p-1.
What are the key properties of 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate?
3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate has a molecular weight of 356.31 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dioxopyrrol-1-yl)benzoyl]oxy-1-fluoropropane-1-sulfonate is sourced from PubChem (CID 171591091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).