3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid

C6H10F8N6O4S2 — CID 91804366

IUPAC3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid
SMILESO=S(O)N1CC(N(F)F)(N(F)F)CN(S(=O)O)CC(N(F)F)(N(F)F)C1
InChIInChI=1S/C6H10F8N6O4S2/c7-17(8)5(18(9)10)1-15(25(21)22)3-6(19(11)12,20(13)14)4-16(2-5)26(23)24/h1-4H2,(H,21,22)(H,23,24)
InChIKeyTYTOEEAQDWVBJK-UHFFFAOYSA-N
MW446.30 g/mol
LogP0.55
Rot. Bonds6

About 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid

3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid (PubChem CID 91804366) has the molecular formula C6H10F8N6O4S2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid.

Molecular Properties

Compound Name3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid
PubChem CID91804366
Molecular FormulaC6H10F8N6O4S2
Molecular Weight446.30 g/mol
Exact Mass446.01
IUPAC Name3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid
SMILESO=S(O)N1CC(N(F)F)(N(F)F)CN(S(=O)O)CC(N(F)F)(N(F)F)C1
InChIInChI=1S/C6H10F8N6O4S2/c7-17(8)5(18(9)10)1-15(25(21)22)3-6(19(11)12,20(13)14)4-16(2-5)26(23)24/h1-4H2,(H,21,22)(H,23,24)
InChIKeyTYTOEEAQDWVBJK-UHFFFAOYSA-N
XLogP0.55
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid?
The IUPAC name of 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid (CID 91804366) is 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid.
What is the SMILES notation for 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid?
The canonical SMILES for 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid is O=S(O)N1CC(N(F)F)(N(F)F)CN(S(=O)O)CC(N(F)F)(N(F)F)C1.
What is the InChIKey of 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid?
The InChIKey is TYTOEEAQDWVBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F8N6O4S2/c7-17(8)5(18(9)10)1-15(25(21)22)3-6(19(11)12,20(13)14)4-16(2-5)26(23)24/h1-4H2,(H,21,22)(H,23,24).
What are the key properties of 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid?
3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid has a molecular weight of 446.30 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,7-tetrakis(difluoroamino)-1,5-diazocane-1,5-disulfinic acid is sourced from PubChem (CID 91804366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).