N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C12H16F12N2O8S4 — CID 87858948

IUPACN-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F12N2O8S4/c13-9(14,15)35(27,28)25(36(29,30)10(16,17)18)7-5-3-1-2-4-6-8-26(37(31,32)11(19,20)21)38(33,34)12(22,23)24/h1-8H2
InChIKeyOHXGPBJSGZBGRO-UHFFFAOYSA-N
MW672.51 g/mol
LogP3.33
Rot. Bonds13

About N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87858948) has the molecular formula C12H16F12N2O8S4 and a molecular weight of 672.51 g/mol. Its IUPAC name is N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87858948
Molecular FormulaC12H16F12N2O8S4
Molecular Weight672.51 g/mol
Exact Mass671.96
IUPAC NameN-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F12N2O8S4/c13-9(14,15)35(27,28)25(36(29,30)10(16,17)18)7-5-3-1-2-4-6-8-26(37(31,32)11(19,20)21)38(33,34)12(22,23)24/h1-8H2
InChIKeyOHXGPBJSGZBGRO-UHFFFAOYSA-N
XLogP3.33
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87858948) is N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCCCCCCCN(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is OHXGPBJSGZBGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F12N2O8S4/c13-9(14,15)35(27,28)25(36(29,30)10(16,17)18)7-5-3-1-2-4-6-8-26(37(31,32)11(19,20)21)38(33,34)12(22,23)24/h1-8H2.
What are the key properties of N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 672.51 g/mol, XLogP of 3.33, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[bis(trifluoromethylsulfonyl)amino]octyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87858948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).