3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one

C14H11ClN2O4S — CID 20772114

IUPAC3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one
SMILESNOOSc1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIInChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22-21-20-16)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,16H2,(H,17,18)
InChIKeyCXTXOCHENYRWHT-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.11
Rot. Bonds4

About 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one

3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one (PubChem CID 20772114) has the molecular formula C14H11ClN2O4S and a molecular weight of 338.77 g/mol. Its IUPAC name is 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one
PubChem CID20772114
Molecular FormulaC14H11ClN2O4S
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC Name3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one
SMILESNOOSc1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIInChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22-21-20-16)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,16H2,(H,17,18)
InChIKeyCXTXOCHENYRWHT-UHFFFAOYSA-N
XLogP2.11
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one?
The IUPAC name of 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one (CID 20772114) is 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one.
What is the SMILES notation for 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one?
The canonical SMILES for 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one is NOOSc1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl.
What is the InChIKey of 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one?
The InChIKey is CXTXOCHENYRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22-21-20-16)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,16H2,(H,17,18).
What are the key properties of 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one?
3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one has a molecular weight of 338.77 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoperoxysulfanyl-4-chlorophenyl)-3-hydroxy-2H-isoindol-1-one is sourced from PubChem (CID 20772114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).