4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid

C10H16N4O6S2 — CID 87362782

IUPAC4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid
SMILESN#CC(CCCS(=O)(=O)O)/N=N/C(C#N)CCCS(=O)(=O)O
InChIInChI=1S/C10H16N4O6S2/c11-7-9(3-1-5-21(15,16)17)13-14-10(8-12)4-2-6-22(18,19)20/h9-10H,1-6H2,(H,15,16,17)(H,18,19,20)/b14-13+
InChIKeyRHFYIVYSSZUURQ-BUHFOSPRSA-N
MW352.39 g/mol
LogP0.56
Rot. Bonds10

About 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid

4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid (PubChem CID 87362782) has the molecular formula C10H16N4O6S2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid
PubChem CID87362782
Molecular FormulaC10H16N4O6S2
Molecular Weight352.39 g/mol
Exact Mass352.05
IUPAC Name4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid
SMILESN#CC(CCCS(=O)(=O)O)/N=N/C(C#N)CCCS(=O)(=O)O
InChIInChI=1S/C10H16N4O6S2/c11-7-9(3-1-5-21(15,16)17)13-14-10(8-12)4-2-6-22(18,19)20/h9-10H,1-6H2,(H,15,16,17)(H,18,19,20)/b14-13+
InChIKeyRHFYIVYSSZUURQ-BUHFOSPRSA-N
XLogP0.56
TPSA181.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

pentane-1,5-disulfonic acid;hydrate
CID 133062445
3-methylhexane-1,6-disulfonic acid
CID 172692648
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate
CID 139909262
4,5-dimethyl-6-oxohex-5-ene-1-sulfonic acid
CID 168873078
4-[bis(2-cyanoethyl)phosphanyl]butane-1-sulfonic acid
CID 19842606
butane-1,4-disulfonic acid;ethene
CID 173210763
4,6-dimethylheptane-1-sulfonic acid
CID 90030626
sodium;acetonitrile;hydride;pentane-1-sulfonic acid
CID 174894777
1-cyanoethane-1,2-disulfonic acid
CID 54414342
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid?
The IUPAC name of 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid (CID 87362782) is 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid.
What is the SMILES notation for 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid?
The canonical SMILES for 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid is N#CC(CCCS(=O)(=O)O)/N=N/C(C#N)CCCS(=O)(=O)O.
What is the InChIKey of 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid?
The InChIKey is RHFYIVYSSZUURQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H16N4O6S2/c11-7-9(3-1-5-21(15,16)17)13-14-10(8-12)4-2-6-22(18,19)20/h9-10H,1-6H2,(H,15,16,17)(H,18,19,20)/b14-13+.
What are the key properties of 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid?
4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid has a molecular weight of 352.39 g/mol, XLogP of 0.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid is sourced from PubChem (CID 87362782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).