CID 137221760

C16H11N3NaO6S — CID 137221760

IUPAC—
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1.[Na]
InChIInChI=1S/C16H11N3O6S.Na/c20-15-8-1-10-9-13(26(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)19(21)22;/h1-9,20H,(H,23,24,25);/b18-17+;
InChIKeyWHFXNEJAVLLHKD-ZAGWXBKKSA-N
MW396.34 g/mol
LogP3.73
Rot. Bonds4

About CID 137221760

CID 137221760 (PubChem CID 137221760) has the molecular formula C16H11N3NaO6S and a molecular weight of 396.34 g/mol.

Molecular Properties

Compound NameCID 137221760
PubChem CID137221760
Molecular FormulaC16H11N3NaO6S
Molecular Weight396.34 g/mol
Exact Mass396.03
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1.[Na]
InChIInChI=1S/C16H11N3O6S.Na/c20-15-8-1-10-9-13(26(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)19(21)22;/h1-9,20H,(H,23,24,25);/b18-17+;
InChIKeyWHFXNEJAVLLHKD-ZAGWXBKKSA-N
XLogP3.73
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
CID 170850429
CID 170850429
6-hydroxy-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 16869
CID 170839374
CID 170839374
6-hydroxy-5-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136714884
6-diphenylphosphanyl-1-[(4-nitrophenyl)diazenyl]naphthalen-2-ol
CID 177488821
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
6-hydroxy-5-[[4-[(Z)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135499323
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
N-[4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]ethanimidic acid
CID 136918683

Frequently Asked Questions

What is the IUPAC name of CID 137221760?
The IUPAC name of CID 137221760 (CID 137221760) is not available.
What is the SMILES notation for CID 137221760?
The canonical SMILES for CID 137221760 is O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1.[Na].
What is the InChIKey of CID 137221760?
The InChIKey is WHFXNEJAVLLHKD-ZAGWXBKKSA-N. The full InChI is InChI=1S/C16H11N3O6S.Na/c20-15-8-1-10-9-13(26(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)19(21)22;/h1-9,20H,(H,23,24,25);/b18-17+;.
What are the key properties of CID 137221760?
CID 137221760 has a molecular weight of 396.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137221760 is sourced from PubChem (CID 137221760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).