CID 137190326

C13H10N2NaO5S — CID 137190326

IUPAC—
SMILESO=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O.[Na]
InChIInChI=1S/C13H10N2O5S.Na/c16-8-9-7-11(3-6-13(9)17)15-14-10-1-4-12(5-2-10)21(18,19)20;/h1-8,17H,(H,18,19,20);/b15-14+;
InChIKeyHRLQUYYTYJDAGK-WPDLWGESSA-N
MW329.29 g/mol
LogP2.49
Rot. Bonds4

About CID 137190326

CID 137190326 (PubChem CID 137190326) has the molecular formula C13H10N2NaO5S and a molecular weight of 329.29 g/mol.

Molecular Properties

Compound NameCID 137190326
PubChem CID137190326
Molecular FormulaC13H10N2NaO5S
Molecular Weight329.29 g/mol
Exact Mass329.02
IUPAC Name—
SMILESO=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O.[Na]
InChIInChI=1S/C13H10N2O5S.Na/c16-8-9-7-11(3-6-13(9)17)15-14-10-1-4-12(5-2-10)21(18,19)20;/h1-8,17H,(H,18,19,20);/b15-14+;
InChIKeyHRLQUYYTYJDAGK-WPDLWGESSA-N
XLogP2.49
TPSA116.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87885081
CID 87885081
CID 170845739
CID 170845739
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
5-[(2,4-dimethylphenyl)diazenyl]-2-hydroxybenzaldehyde
CID 136794282
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
CID 4779411
5-[(2-bromophenyl)diazenyl]-2-hydroxybenzaldehyde
CID 578477
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
6-[(4-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742448
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462

Frequently Asked Questions

What is the IUPAC name of CID 137190326?
The IUPAC name of CID 137190326 (CID 137190326) is not available.
What is the SMILES notation for CID 137190326?
The canonical SMILES for CID 137190326 is O=Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1O.[Na].
What is the InChIKey of CID 137190326?
The InChIKey is HRLQUYYTYJDAGK-WPDLWGESSA-N. The full InChI is InChI=1S/C13H10N2O5S.Na/c16-8-9-7-11(3-6-13(9)17)15-14-10-1-4-12(5-2-10)21(18,19)20;/h1-8,17H,(H,18,19,20);/b15-14+;.
What are the key properties of CID 137190326?
CID 137190326 has a molecular weight of 329.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137190326 is sourced from PubChem (CID 137190326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).