CID 170843215

C12H12N4NaO4S — CID 170843215

IUPAC—
SMILESNc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(N)c1.[Na]
InChIInChI=1S/C12H12N4O4S.Na/c13-7-1-3-10(9(14)5-7)15-16-11-6-8(21(18,19)20)2-4-12(11)17;/h1-6,17H,13-14H2,(H,18,19,20);/b16-15+;
InChIKeyBJMKIGBGXAXOGT-GEEYTBSJSA-N
MW331.31 g/mol
LogP1.84
Rot. Bonds3

About CID 170843215

CID 170843215 (PubChem CID 170843215) has the molecular formula C12H12N4NaO4S and a molecular weight of 331.31 g/mol.

Molecular Properties

Compound NameCID 170843215
PubChem CID170843215
Molecular FormulaC12H12N4NaO4S
Molecular Weight331.31 g/mol
Exact Mass331.05
IUPAC Name—
SMILESNc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(N)c1.[Na]
InChIInChI=1S/C12H12N4O4S.Na/c13-7-1-3-10(9(14)5-7)15-16-11-6-8(21(18,19)20)2-4-12(11)17;/h1-6,17H,13-14H2,(H,18,19,20);/b16-15+;
InChIKeyBJMKIGBGXAXOGT-GEEYTBSJSA-N
XLogP1.84
TPSA151.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
CID 137181497
chromium;bis(3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid);hydron
CID 163360142
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
4-[[2,4-diamino-5-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 165363256
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 136865561
4-hydroxy-3-isocyanatobenzenesulfonic acid
CID 169355860

Frequently Asked Questions

What is the IUPAC name of CID 170843215?
The IUPAC name of CID 170843215 (CID 170843215) is not available.
What is the SMILES notation for CID 170843215?
The canonical SMILES for CID 170843215 is Nc1ccc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(N)c1.[Na].
What is the InChIKey of CID 170843215?
The InChIKey is BJMKIGBGXAXOGT-GEEYTBSJSA-N. The full InChI is InChI=1S/C12H12N4O4S.Na/c13-7-1-3-10(9(14)5-7)15-16-11-6-8(21(18,19)20)2-4-12(11)17;/h1-6,17H,13-14H2,(H,18,19,20);/b16-15+;.
What are the key properties of CID 170843215?
CID 170843215 has a molecular weight of 331.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843215 is sourced from PubChem (CID 170843215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).