N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

C12H4F15NO4S2 — CID 167364853

IUPACN-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H4F15NO4S2/c13-7(14,15)4-1-5(8(16,17)18)3-6(2-4)33(29,30)28-34(31,32)12(26,27)10(21,22)9(19,20)11(23,24)25/h1-3,28H
InChIKeyPOXHSELVTJAJHA-UHFFFAOYSA-N
MW575.27 g/mol
LogP4.76
Rot. Bonds6

About N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 167364853) has the molecular formula C12H4F15NO4S2 and a molecular weight of 575.27 g/mol. Its IUPAC name is N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID167364853
Molecular FormulaC12H4F15NO4S2
Molecular Weight575.27 g/mol
Exact Mass574.93
IUPAC NameN-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H4F15NO4S2/c13-7(14,15)4-1-5(8(16,17)18)3-6(2-4)33(29,30)28-34(31,32)12(26,27)10(21,22)9(19,20)11(23,24)25/h1-3,28H
InChIKeyPOXHSELVTJAJHA-UHFFFAOYSA-N
XLogP4.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 167364853) is N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is POXHSELVTJAJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F15NO4S2/c13-7(14,15)4-1-5(8(16,17)18)3-6(2-4)33(29,30)28-34(31,32)12(26,27)10(21,22)9(19,20)11(23,24)25/h1-3,28H.
What are the key properties of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 575.27 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 167364853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).