N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide

C8H15F5N2O6S3 — CID 90329067

IUPACN-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)C(F)C(F)S(=O)(=O)NS(=O)(=O)C(F)F
InChIInChI=1S/C8H15F5N2O6S3/c1-2-3-4-14-22(16,17)6(10)5(9)7(11)23(18,19)15-24(20,21)8(12)13/h5-8,14-15H,2-4H2,1H3
InChIKeyOQKDSCFJWNPBCN-UHFFFAOYSA-N
MW426.41 g/mol
LogP0.11
Rot. Bonds11

About N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide

N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide (PubChem CID 90329067) has the molecular formula C8H15F5N2O6S3 and a molecular weight of 426.41 g/mol. Its IUPAC name is N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide.

Molecular Properties

Compound NameN-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide
PubChem CID90329067
Molecular FormulaC8H15F5N2O6S3
Molecular Weight426.41 g/mol
Exact Mass426.00
IUPAC NameN-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide
SMILESCCCCNS(=O)(=O)C(F)C(F)C(F)S(=O)(=O)NS(=O)(=O)C(F)F
InChIInChI=1S/C8H15F5N2O6S3/c1-2-3-4-14-22(16,17)6(10)5(9)7(11)23(18,19)15-24(20,21)8(12)13/h5-8,14-15H,2-4H2,1H3
InChIKeyOQKDSCFJWNPBCN-UHFFFAOYSA-N
XLogP0.11
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide?
The IUPAC name of N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide (CID 90329067) is N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide.
What is the SMILES notation for N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide?
The canonical SMILES for N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide is CCCCNS(=O)(=O)C(F)C(F)C(F)S(=O)(=O)NS(=O)(=O)C(F)F.
What is the InChIKey of N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide?
The InChIKey is OQKDSCFJWNPBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F5N2O6S3/c1-2-3-4-14-22(16,17)6(10)5(9)7(11)23(18,19)15-24(20,21)8(12)13/h5-8,14-15H,2-4H2,1H3.
What are the key properties of N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide?
N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide has a molecular weight of 426.41 g/mol, XLogP of 0.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-(difluoromethylsulfonyl)-1,2,3-trifluoropropane-1,3-disulfonamide is sourced from PubChem (CID 90329067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).