(3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate

C18H17NO5S — CID 14570042

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H17NO5S/c20-17-12-16(11-14-7-3-1-4-8-14)18(21)19(17)24-25(22,23)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyREAUDJXZPCUCCW-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.07
Rot. Bonds6

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

(3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate (PubChem CID 14570042) 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) phenylmethanesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate
PubChem CID14570042
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H17NO5S/c20-17-12-16(11-14-7-3-1-4-8-14)18(21)19(17)24-25(22,23)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyREAUDJXZPCUCCW-UHFFFAOYSA-N
XLogP2.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.07
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) phenylmethanesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate (CID 14570042) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate?
The InChIKey is REAUDJXZPCUCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-17-12-16(11-14-7-3-1-4-8-14)18(21)19(17)24-25(22,23)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate has a molecular weight of 359.40 g/mol, XLogP of 2.07, 6 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) phenylmethanesulfonate is sourced from PubChem (CID 14570042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).