CID 170841185

C15H11N3NaO4S — CID 170841185

IUPAC—
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc3cccnc3c2O)c1.[Na]
InChIInChI=1S/C15H11N3O4S.Na/c19-15-13(7-6-10-3-2-8-16-14(10)15)18-17-11-4-1-5-12(9-11)23(20,21)22;/h1-9,19H,(H,20,21,22);/b18-17+;
InChIKeyNWAWTENVURBWAW-ZAGWXBKKSA-N
MW352.33 g/mol
LogP3.22
Rot. Bonds3

About CID 170841185

CID 170841185 (PubChem CID 170841185) has the molecular formula C15H11N3NaO4S and a molecular weight of 352.33 g/mol.

Molecular Properties

Compound NameCID 170841185
PubChem CID170841185
Molecular FormulaC15H11N3NaO4S
Molecular Weight352.33 g/mol
Exact Mass352.04
IUPAC Name—
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc3cccnc3c2O)c1.[Na]
InChIInChI=1S/C15H11N3O4S.Na/c19-15-13(7-6-10-3-2-8-16-14(10)15)18-17-11-4-1-5-12(9-11)23(20,21)22;/h1-9,19H,(H,20,21,22);/b18-17+;
InChIKeyNWAWTENVURBWAW-ZAGWXBKKSA-N
XLogP3.22
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
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CID 170839374
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CID 170841644
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2-[[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]phenyl]diazenyl]naphthalen-1-ol
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Frequently Asked Questions

What is the IUPAC name of CID 170841185?
The IUPAC name of CID 170841185 (CID 170841185) is not available.
What is the SMILES notation for CID 170841185?
The canonical SMILES for CID 170841185 is O=S(=O)(O)c1cccc(/N=N/c2ccc3cccnc3c2O)c1.[Na].
What is the InChIKey of CID 170841185?
The InChIKey is NWAWTENVURBWAW-ZAGWXBKKSA-N. The full InChI is InChI=1S/C15H11N3O4S.Na/c19-15-13(7-6-10-3-2-8-16-14(10)15)18-17-11-4-1-5-12(9-11)23(20,21)22;/h1-9,19H,(H,20,21,22);/b18-17+;.
What are the key properties of CID 170841185?
CID 170841185 has a molecular weight of 352.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841185 is sourced from PubChem (CID 170841185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).