3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate

C14H15NO5S — CID 86090808

IUPAC3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H15NO5S/c1-11-3-5-12(6-4-11)21(18,19)20-10-2-9-15-13(16)7-8-14(15)17/h3-8H,2,9-10H2,1H3
InChIKeyMOLLNNLPZDWIAP-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.02
Rot. Bonds6

About 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate

3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate (PubChem CID 86090808) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate
PubChem CID86090808
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C14H15NO5S/c1-11-3-5-12(6-4-11)21(18,19)20-10-2-9-15-13(16)7-8-14(15)17/h3-8H,2,9-10H2,1H3
InChIKeyMOLLNNLPZDWIAP-UHFFFAOYSA-N
XLogP1.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate (CID 86090808) is 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is MOLLNNLPZDWIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-11-3-5-12(6-4-11)21(18,19)20-10-2-9-15-13(16)7-8-14(15)17/h3-8H,2,9-10H2,1H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate?
3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 309.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86090808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).