1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide

C9H11F12N3O6S3 — CID 134471854

IUPAC1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCNCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F12N3O6S3/c10-5(11,12)1-2-22-3-4-23-31(25,26)7(15,16)6(13,14)8(17,18)32(27,28)24-33(29,30)9(19,20)21/h22-24H,1-4H2
InChIKeyDNMIRZCCKLCFGE-UHFFFAOYSA-N
MW581.38 g/mol
LogP1.04
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide

1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide (PubChem CID 134471854) has the molecular formula C9H11F12N3O6S3 and a molecular weight of 581.38 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide
PubChem CID134471854
Molecular FormulaC9H11F12N3O6S3
Molecular Weight581.38 g/mol
Exact Mass580.96
IUPAC Name1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCNCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F12N3O6S3/c10-5(11,12)1-2-22-3-4-23-31(25,26)7(15,16)6(13,14)8(17,18)32(27,28)24-33(29,30)9(19,20)21/h22-24H,1-4H2
InChIKeyDNMIRZCCKLCFGE-UHFFFAOYSA-N
XLogP1.04
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide (CID 134471854) is 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCNCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide?
The InChIKey is DNMIRZCCKLCFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F12N3O6S3/c10-5(11,12)1-2-22-3-4-23-31(25,26)7(15,16)6(13,14)8(17,18)32(27,28)24-33(29,30)9(19,20)21/h22-24H,1-4H2.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide?
1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide has a molecular weight of 581.38 g/mol, XLogP of 1.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)-N'-[2-(3,3,3-trifluoropropylamino)ethyl]propane-1,3-disulfonamide is sourced from PubChem (CID 134471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).