(6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite

C16H12N3O3S- — CID 174909699

IUPAC(6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite
SMILESNc1ccc2c(OS(=O)[O-])ccc(/N=N/c3ccccc3)c2c1
InChIInChI=1S/C16H13N3O3S/c17-11-6-7-13-14(10-11)15(8-9-16(13)22-23(20)21)19-18-12-4-2-1-3-5-12/h1-10H,17H2,(H,20,21)/p-1/b19-18+
InChIKeyZFZNUXBGBSDXSE-VHEBQXMUSA-M
MW326.36 g/mol
LogP4.01
Rot. Bonds4

About (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite

(6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite (PubChem CID 174909699) has the molecular formula C16H12N3O3S- and a molecular weight of 326.36 g/mol. Its IUPAC name is (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite.

Molecular Properties

Compound Name(6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite
PubChem CID174909699
Molecular FormulaC16H12N3O3S-
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name(6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite
SMILESNc1ccc2c(OS(=O)[O-])ccc(/N=N/c3ccccc3)c2c1
InChIInChI=1S/C16H13N3O3S/c17-11-6-7-13-14(10-11)15(8-9-16(13)22-23(20)21)19-18-12-4-2-1-3-5-12/h1-10H,17H2,(H,20,21)/p-1/b19-18+
InChIKeyZFZNUXBGBSDXSE-VHEBQXMUSA-M
XLogP4.01
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite?
The IUPAC name of (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite (CID 174909699) is (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite.
What is the SMILES notation for (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite?
The canonical SMILES for (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite is Nc1ccc2c(OS(=O)[O-])ccc(/N=N/c3ccccc3)c2c1.
What is the InChIKey of (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite?
The InChIKey is ZFZNUXBGBSDXSE-VHEBQXMUSA-M. The full InChI is InChI=1S/C16H13N3O3S/c17-11-6-7-13-14(10-11)15(8-9-16(13)22-23(20)21)19-18-12-4-2-1-3-5-12/h1-10H,17H2,(H,20,21)/p-1/b19-18+.
What are the key properties of (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite?
(6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite has a molecular weight of 326.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4-phenyldiazenylnaphthalen-1-yl) sulfite is sourced from PubChem (CID 174909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).