4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate

C15H17NO5S — CID 139913181

IUPAC4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H17NO5S/c1-12-4-6-13(7-5-12)22(19,20)21-11-3-2-10-16-14(17)8-9-15(16)18/h4-9H,2-3,10-11H2,1H3
InChIKeyIKSRUPSVORDMDF-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.41
Rot. Bonds7

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

4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate (PubChem CID 139913181) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate
PubChem CID139913181
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C15H17NO5S/c1-12-4-6-13(7-5-12)22(19,20)21-11-3-2-10-16-14(17)8-9-15(16)18/h4-9H,2-3,10-11H2,1H3
InChIKeyIKSRUPSVORDMDF-UHFFFAOYSA-N
XLogP1.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.41
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 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate (CID 139913181) is 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate?
The InChIKey is IKSRUPSVORDMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-12-4-6-13(7-5-12)22(19,20)21-11-3-2-10-16-14(17)8-9-15(16)18/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate?
4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate has a molecular weight of 323.37 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139913181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).