(3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate

C19H27NO5S — CID 14570045

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C19H27NO5S/c1-2-3-4-5-6-10-13-26(23,24)25-20-18(21)15-17(19(20)22)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3
InChIKeyQJNWDEWPOBHONP-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.23
Rot. Bonds11

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

(3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate (PubChem CID 14570045) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate
PubChem CID14570045
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C19H27NO5S/c1-2-3-4-5-6-10-13-26(23,24)25-20-18(21)15-17(19(20)22)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3
InChIKeyQJNWDEWPOBHONP-UHFFFAOYSA-N
XLogP3.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate (CID 14570045) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate is CCCCCCCCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate?
The InChIKey is QJNWDEWPOBHONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-2-3-4-5-6-10-13-26(23,24)25-20-18(21)15-17(19(20)22)14-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate has a molecular weight of 381.49 g/mol, XLogP of 3.23, 11 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) octane-1-sulfonate is sourced from PubChem (CID 14570045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).