(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

C18H17NO5S — CID 14570038

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H17NO5S/c1-13-7-9-16(10-8-13)25(22,23)24-19-17(20)12-15(18(19)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3
InChIKeyVFWNTMHBHOXILR-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.23
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 14570038) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
PubChem CID14570038
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)CC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C18H17NO5S/c1-13-7-9-16(10-8-13)25(22,23)24-19-17(20)12-15(18(19)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3
InChIKeyVFWNTMHBHOXILR-UHFFFAOYSA-N
XLogP2.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.23
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 (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate (CID 14570038) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)CC(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is VFWNTMHBHOXILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-13-7-9-16(10-8-13)25(22,23)24-19-17(20)12-15(18(19)21)11-14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 359.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 14570038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).