[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium

C16H12N3O5PS — CID 139649873

IUPAC[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
SMILESNc1ccc(/N=N/c2cccc([P+](=O)[O-])c2)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C16H12N3O5PS/c17-15-6-7-16(13-5-4-12(9-14(13)15)26(22,23)24)19-18-10-2-1-3-11(8-10)25(20)21/h1-9H,17H2,(H,22,23,24)/b19-18+
InChIKeySUPSFZHWTKLIJX-VHEBQXMUSA-N
MW389.33 g/mol
LogP2.81
Rot. Bonds4

About [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium

[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium (PubChem CID 139649873) has the molecular formula C16H12N3O5PS and a molecular weight of 389.33 g/mol. Its IUPAC name is [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium.

Molecular Properties

Compound Name[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
PubChem CID139649873
Molecular FormulaC16H12N3O5PS
Molecular Weight389.33 g/mol
Exact Mass389.02
IUPAC Name[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
SMILESNc1ccc(/N=N/c2cccc([P+](=O)[O-])c2)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C16H12N3O5PS/c17-15-6-7-16(13-5-4-12(9-14(13)15)26(22,23)24)19-18-10-2-1-3-11(8-10)25(20)21/h1-9H,17H2,(H,22,23,24)/b19-18+
InChIKeySUPSFZHWTKLIJX-VHEBQXMUSA-N
XLogP2.81
TPSA145.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
CID 170845569
CID 170845569
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
3-[(4-amino-6-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide
CID 162662188
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137492471

Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium?
The IUPAC name of [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium (CID 139649873) is [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium.
What is the SMILES notation for [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium?
The canonical SMILES for [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium is Nc1ccc(/N=N/c2cccc([P+](=O)[O-])c2)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium?
The InChIKey is SUPSFZHWTKLIJX-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H12N3O5PS/c17-15-6-7-16(13-5-4-12(9-14(13)15)26(22,23)24)19-18-10-2-1-3-11(8-10)25(20)21/h1-9H,17H2,(H,22,23,24)/b19-18+.
What are the key properties of [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium?
[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium has a molecular weight of 389.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium is sourced from PubChem (CID 139649873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).