CID 170850429

C16H12CaN2O4S — CID 170850429

IUPAC—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1.[Ca]
InChIInChI=1S/C16H12N2O4S.Ca/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/b18-17+;
InChIKeyRUZHFHYTCAUKJV-ZAGWXBKKSA-N
MW368.43 g/mol
LogP3.83
Rot. Bonds3

About CID 170850429

CID 170850429 (PubChem CID 170850429) has the molecular formula C16H12CaN2O4S and a molecular weight of 368.43 g/mol.

Molecular Properties

Compound NameCID 170850429
PubChem CID170850429
Molecular FormulaC16H12CaN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.01
IUPAC Name—
SMILESO=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1.[Ca]
InChIInChI=1S/C16H12N2O4S.Ca/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/b18-17+;
InChIKeyRUZHFHYTCAUKJV-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 ≤ 500368.43
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

6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
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
CID 137221884
CID 137221884
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
CID 137221760
CID 137221760
CID 170843851
CID 170843851
CID 137235039
CID 137235039
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801

Frequently Asked Questions

What is the IUPAC name of CID 170850429?
The IUPAC name of CID 170850429 (CID 170850429) is not available.
What is the SMILES notation for CID 170850429?
The canonical SMILES for CID 170850429 is O=S(=O)(O)c1ccc2c(/N=N/c3ccccc3)c(O)ccc2c1.[Ca].
What is the InChIKey of CID 170850429?
The InChIKey is RUZHFHYTCAUKJV-ZAGWXBKKSA-N. The full InChI is InChI=1S/C16H12N2O4S.Ca/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/b18-17+;.
What are the key properties of CID 170850429?
CID 170850429 has a molecular weight of 368.43 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 170850429 is sourced from PubChem (CID 170850429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).