[bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide

C8H9F8NO8S4-2 — CID 123509576

IUPAC[bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide
SMILESCCCC[N-]S(=O)(=O)C(F)(F)S(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H9F8NO8S4/c1-2-3-4-17-29(24,25)8(15,16)28(22,23)5(26(18,19)6(9,10)11)27(20,21)7(12,13)14/h2-4H2,1H3/q-2
InChIKeyHGZRAQUEPMOVSR-UHFFFAOYSA-N
MW527.41 g/mol
LogP1.77
Rot. Bonds9

About [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide

[bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide (PubChem CID 123509576) has the molecular formula C8H9F8NO8S4-2 and a molecular weight of 527.41 g/mol. Its IUPAC name is [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide.

Molecular Properties

Compound Name[bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide
PubChem CID123509576
Molecular FormulaC8H9F8NO8S4-2
Molecular Weight527.41 g/mol
Exact Mass526.91
IUPAC Name[bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide
SMILESCCCC[N-]S(=O)(=O)C(F)(F)S(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H9F8NO8S4/c1-2-3-4-17-29(24,25)8(15,16)28(22,23)5(26(18,19)6(9,10)11)27(20,21)7(12,13)14/h2-4H2,1H3/q-2
InChIKeyHGZRAQUEPMOVSR-UHFFFAOYSA-N
XLogP1.77
TPSA150.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 312736
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide
CID 118517355
N-[4-[bis(methylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126628583
N-[4-[bis(trifluoromethylsulfonyl)amino]butyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640117

Frequently Asked Questions

What is the IUPAC name of [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide?
The IUPAC name of [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide (CID 123509576) is [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide.
What is the SMILES notation for [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide?
The canonical SMILES for [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide is CCCC[N-]S(=O)(=O)C(F)(F)S(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide?
The InChIKey is HGZRAQUEPMOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F8NO8S4/c1-2-3-4-17-29(24,25)8(15,16)28(22,23)5(26(18,19)6(9,10)11)27(20,21)7(12,13)14/h2-4H2,1H3/q-2.
What are the key properties of [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide?
[bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide has a molecular weight of 527.41 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide is sourced from PubChem (CID 123509576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).