1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane

C9H7F12O6S3- — CID 59584328

IUPAC1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(CCC(F)(F)F)[C-](S(=O)(=O)C(CC(F)(F)F)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7F12O6S3/c10-6(11,12)1-2-28(22,23)5(30(26,27)9(19,20)21)29(24,25)4(8(16,17)18)3-7(13,14)15/h4H,1-3H2/q-1
InChIKeySNRCKSBPWTWEFF-UHFFFAOYSA-N
MW535.33 g/mol
LogP3.03
Rot. Bonds7

About 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane

1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane (PubChem CID 59584328) has the molecular formula C9H7F12O6S3- and a molecular weight of 535.33 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
PubChem CID59584328
Molecular FormulaC9H7F12O6S3-
Molecular Weight535.33 g/mol
Exact Mass534.92
IUPAC Name1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(CCC(F)(F)F)[C-](S(=O)(=O)C(CC(F)(F)F)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7F12O6S3/c10-6(11,12)1-2-28(22,23)5(30(26,27)9(19,20)21)29(24,25)4(8(16,17)18)3-7(13,14)15/h4H,1-3H2/q-1
InChIKeySNRCKSBPWTWEFF-UHFFFAOYSA-N
XLogP3.03
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane (CID 59584328) is 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane is O=S(=O)(CCC(F)(F)F)[C-](S(=O)(=O)C(CC(F)(F)F)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
The InChIKey is SNRCKSBPWTWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F12O6S3/c10-6(11,12)1-2-28(22,23)5(30(26,27)9(19,20)21)29(24,25)4(8(16,17)18)3-7(13,14)15/h4H,1-3H2/q-1.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane?
1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane has a molecular weight of 535.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane is sourced from PubChem (CID 59584328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).