CID 170843851

C16H12BaN2O4S — CID 170843851

IUPAC—
SMILESO=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Ba]
InChIInChI=1S/C16H12N2O4S.Ba/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/b18-17+;
InChIKeyZNTDIXNYFXNCSM-ZAGWXBKKSA-N
MW465.68 g/mol
LogP3.83
Rot. Bonds3

About CID 170843851

CID 170843851 (PubChem CID 170843851) has the molecular formula C16H12BaN2O4S and a molecular weight of 465.68 g/mol.

Molecular Properties

Compound NameCID 170843851
PubChem CID170843851
Molecular FormulaC16H12BaN2O4S
Molecular Weight465.68 g/mol
Exact Mass465.96
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Ba]
InChIInChI=1S/C16H12N2O4S.Ba/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/b18-17+;
InChIKeyZNTDIXNYFXNCSM-ZAGWXBKKSA-N
XLogP3.83
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[[4-(hydroxymethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
CID 149280827
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]-N-oxobenzenesulfonamide
CID 147622226
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
CID 170850429
CID 170850429
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
SODIUM 5-(4-CL-PH-AZO)-6-HO-NAPHTHALENE-2-SULFONATE(ACID ORANGE 31 C.I. 15995)
CID 137228287
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
ethane;1-phenyldiazenylnaphthalen-2-ol
CID 136657953

Frequently Asked Questions

What is the IUPAC name of CID 170843851?
The IUPAC name of CID 170843851 (CID 170843851) is not available.
What is the SMILES notation for CID 170843851?
The canonical SMILES for CID 170843851 is O=S(=O)(O)c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1.[Ba].
What is the InChIKey of CID 170843851?
The InChIKey is ZNTDIXNYFXNCSM-ZAGWXBKKSA-N. The full InChI is InChI=1S/C16H12N2O4S.Ba/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/b18-17+;.
What are the key properties of CID 170843851?
CID 170843851 has a molecular weight of 465.68 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843851 is sourced from PubChem (CID 170843851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).