2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate

C23H20NO5S- — CID 59824779

IUPAC2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate
SMILESO=C1c2ccccc2C(OCCS(=O)(=O)[O-])(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H21NO5S/c25-22-20-13-7-8-14-21(20)23(19-11-5-2-6-12-19,29-15-16-30(26,27)28)24(22)17-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,26,27,28)/p-1
InChIKeyCBNHBFFDFKFSFQ-UHFFFAOYSA-M
MW422.48 g/mol
LogP3.11
Rot. Bonds7

About 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate

2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate (PubChem CID 59824779) has the molecular formula C23H20NO5S- and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate
PubChem CID59824779
Molecular FormulaC23H20NO5S-
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate
SMILESO=C1c2ccccc2C(OCCS(=O)(=O)[O-])(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H21NO5S/c25-22-20-13-7-8-14-21(20)23(19-11-5-2-6-12-19,29-15-16-30(26,27)28)24(22)17-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,26,27,28)/p-1
InChIKeyCBNHBFFDFKFSFQ-UHFFFAOYSA-M
XLogP3.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate?
The IUPAC name of 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate (CID 59824779) is 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate.
What is the SMILES notation for 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate?
The canonical SMILES for 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate is O=C1c2ccccc2C(OCCS(=O)(=O)[O-])(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate?
The InChIKey is CBNHBFFDFKFSFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21NO5S/c25-22-20-13-7-8-14-21(20)23(19-11-5-2-6-12-19,29-15-16-30(26,27)28)24(22)17-18-9-3-1-4-10-18/h1-14H,15-17H2,(H,26,27,28)/p-1.
What are the key properties of 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate?
2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate has a molecular weight of 422.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonate is sourced from PubChem (CID 59824779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).