1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene

C17H15NO3S — CID 20665741

IUPAC1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene
SMILESCc1ccc(OS(=O)Nc2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)21-22(20)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11,18-19H,1H3
InChIKeyBPGDSOCHUHVARE-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.92
Rot. Bonds4

About 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene

1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene (PubChem CID 20665741) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene.

Molecular Properties

Compound Name1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene
PubChem CID20665741
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene
SMILESCc1ccc(OS(=O)Nc2ccc(O)c3ccccc23)cc1
InChIInChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)21-22(20)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11,18-19H,1H3
InChIKeyBPGDSOCHUHVARE-UHFFFAOYSA-N
XLogP3.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene?
The IUPAC name of 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene (CID 20665741) is 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene.
What is the SMILES notation for 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene?
The canonical SMILES for 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene is Cc1ccc(OS(=O)Nc2ccc(O)c3ccccc23)cc1.
What is the InChIKey of 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene?
The InChIKey is BPGDSOCHUHVARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-6-8-13(9-7-12)21-22(20)18-16-10-11-17(19)15-5-3-2-4-14(15)16/h2-11,18-19H,1H3.
What are the key properties of 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene?
1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene has a molecular weight of 313.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[(4-methylphenoxy)sulfinylamino]naphthalene is sourced from PubChem (CID 20665741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).