2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride

C21H16ClNO3S — CID 53435688

IUPAC2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride
SMILESO=C1c2cc(S(=O)(=O)Cl)c(-c3ccccc3)cc2CN1Cc1ccccc1
InChIInChI=1S/C21H16ClNO3S/c22-27(25,26)20-12-19-17(11-18(20)16-9-5-2-6-10-16)14-23(21(19)24)13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKeyKQEPLEZCSKQDTJ-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.44
Rot. Bonds4

About 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride

2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride (PubChem CID 53435688) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride
PubChem CID53435688
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride
SMILESO=C1c2cc(S(=O)(=O)Cl)c(-c3ccccc3)cc2CN1Cc1ccccc1
InChIInChI=1S/C21H16ClNO3S/c22-27(25,26)20-12-19-17(11-18(20)16-9-5-2-6-10-16)14-23(21(19)24)13-15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKeyKQEPLEZCSKQDTJ-UHFFFAOYSA-N
XLogP4.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride?
The IUPAC name of 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride (CID 53435688) is 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride.
What is the SMILES notation for 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride?
The canonical SMILES for 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride is O=C1c2cc(S(=O)(=O)Cl)c(-c3ccccc3)cc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride?
The InChIKey is KQEPLEZCSKQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-27(25,26)20-12-19-17(11-18(20)16-9-5-2-6-10-16)14-23(21(19)24)13-15-7-3-1-4-8-15/h1-12H,13-14H2.
What are the key properties of 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride?
2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride has a molecular weight of 397.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride is sourced from PubChem (CID 53435688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).