1,4,7-triazonane-1,4,7-trisulfinic acid

C6H15N3O6S3 — CID 174652615

IUPAC1,4,7-triazonane-1,4,7-trisulfinic acid
SMILESO=S(O)N1CCN(S(=O)O)CCN(S(=O)O)CC1
InChIInChI=1S/C6H15N3O6S3/c10-16(11)7-1-2-8(17(12)13)5-6-9(4-3-7)18(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMROKOLTYYLCAHI-UHFFFAOYSA-N
MW321.40 g/mol
LogP-1.68
Rot. Bonds3

About 1,4,7-triazonane-1,4,7-trisulfinic acid

1,4,7-triazonane-1,4,7-trisulfinic acid (PubChem CID 174652615) has the molecular formula C6H15N3O6S3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1,4,7-triazonane-1,4,7-trisulfinic acid.

Molecular Properties

Compound Name1,4,7-triazonane-1,4,7-trisulfinic acid
PubChem CID174652615
Molecular FormulaC6H15N3O6S3
Molecular Weight321.40 g/mol
Exact Mass321.01
IUPAC Name1,4,7-triazonane-1,4,7-trisulfinic acid
SMILESO=S(O)N1CCN(S(=O)O)CCN(S(=O)O)CC1
InChIInChI=1S/C6H15N3O6S3/c10-16(11)7-1-2-8(17(12)13)5-6-9(4-3-7)18(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMROKOLTYYLCAHI-UHFFFAOYSA-N
XLogP-1.68
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4,7-triazonane-1,4,7-trisulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxopiperidine-1-sulfinic acid
CID 68590302
4-(methylamino)piperidine-1-sulfinic acid
CID 66960084
4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
CID 123223011
1,3,5-dioxazinane-5-sulfinic acid
CID 22570230
4-methyl-3,6-dihydro-2H-pyridine-1-sulfinic acid
CID 129136645
3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid
CID 91804366
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-sulfinic acid
CID 19706124
2-formyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-sulfinic acid
CID 146530150
2-ethylthiomorpholine-4-sulfinic acid
CID 89262146
2-formylpyrrolidine-1-sulfinic acid
CID 54491132
4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpiperidine-1-sulfinic acid
CID 89354883
azirine-1-sulfinic acid
CID 57220265

Frequently Asked Questions

What is the IUPAC name of 1,4,7-triazonane-1,4,7-trisulfinic acid?
The IUPAC name of 1,4,7-triazonane-1,4,7-trisulfinic acid (CID 174652615) is 1,4,7-triazonane-1,4,7-trisulfinic acid.
What is the SMILES notation for 1,4,7-triazonane-1,4,7-trisulfinic acid?
The canonical SMILES for 1,4,7-triazonane-1,4,7-trisulfinic acid is O=S(O)N1CCN(S(=O)O)CCN(S(=O)O)CC1.
What is the InChIKey of 1,4,7-triazonane-1,4,7-trisulfinic acid?
The InChIKey is MROKOLTYYLCAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O6S3/c10-16(11)7-1-2-8(17(12)13)5-6-9(4-3-7)18(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1,4,7-triazonane-1,4,7-trisulfinic acid?
1,4,7-triazonane-1,4,7-trisulfinic acid has a molecular weight of 321.40 g/mol, XLogP of -1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-triazonane-1,4,7-trisulfinic acid is sourced from PubChem (CID 174652615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).