N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine

C16H13NO3S — CID 58883608

IUPACN-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine
SMILESOOOSc1cccc2cccc(Nc3ccccc3)c12
InChIInChI=1S/C16H13NO3S/c18-19-20-21-15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17-18H
InChIKeyWHGXCEZKTJHFJD-UHFFFAOYSA-N
MW299.35 g/mol
LogP5.01
Rot. Bonds5

About N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine

N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine (PubChem CID 58883608) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine.

Molecular Properties

Compound NameN-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine
PubChem CID58883608
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC NameN-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine
SMILESOOOSc1cccc2cccc(Nc3ccccc3)c12
InChIInChI=1S/C16H13NO3S/c18-19-20-21-15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17-18H
InChIKeyWHGXCEZKTJHFJD-UHFFFAOYSA-N
XLogP5.01
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.35
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine?
The IUPAC name of N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine (CID 58883608) is N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine.
What is the SMILES notation for N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine?
The canonical SMILES for N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine is OOOSc1cccc2cccc(Nc3ccccc3)c12.
What is the InChIKey of N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine?
The InChIKey is WHGXCEZKTJHFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-19-20-21-15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17-18H.
What are the key properties of N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine?
N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine has a molecular weight of 299.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-8-(trioxidanylsulfanyl)naphthalen-1-amine is sourced from PubChem (CID 58883608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).