CID 159296954

C6H8N2NaO3S — CID 159296954

IUPAC—
SMILESNc1cc(N)cc(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C6H8N2O3S.Na/c7-4-1-5(8)3-6(2-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);
InChIKeyLAVPVSLPSJQMTK-UHFFFAOYSA-N
MW211.20 g/mol
LogP-0.28
Rot. Bonds1

About CID 159296954

CID 159296954 (PubChem CID 159296954) has the molecular formula C6H8N2NaO3S and a molecular weight of 211.20 g/mol.

Molecular Properties

Compound NameCID 159296954
PubChem CID159296954
Molecular FormulaC6H8N2NaO3S
Molecular Weight211.20 g/mol
Exact Mass211.02
IUPAC Name—
SMILESNc1cc(N)cc(S(=O)(=O)O)c1.[Na]
InChIInChI=1S/C6H8N2O3S.Na/c7-4-1-5(8)3-6(2-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);
InChIKeyLAVPVSLPSJQMTK-UHFFFAOYSA-N
XLogP-0.28
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 131877005
CID 131877005
3-amino-5-hydroxybenzenesulfonic acid
CID 19969116
3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
4-amino-3,5-diiodobenzenesulfonic acid
CID 46707047
4-aminobenzenesulfonic acid;copper
CID 174792931
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
sodium;4-amino-3,5-dibromobenzenesulfonic acid;hydride
CID 173102273
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
CID 87661965
2-amino-3-sulfanyl-5-sulfobenzoic acid
CID 139919559
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
CID 139977765

Frequently Asked Questions

What is the IUPAC name of CID 159296954?
The IUPAC name of CID 159296954 (CID 159296954) is not available.
What is the SMILES notation for CID 159296954?
The canonical SMILES for CID 159296954 is Nc1cc(N)cc(S(=O)(=O)O)c1.[Na].
What is the InChIKey of CID 159296954?
The InChIKey is LAVPVSLPSJQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S.Na/c7-4-1-5(8)3-6(2-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);.
What are the key properties of CID 159296954?
CID 159296954 has a molecular weight of 211.20 g/mol, XLogP of -0.28, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159296954 is sourced from PubChem (CID 159296954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).