1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane

C9H10F7O6S3- — CID 59584230

IUPAC1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane
SMILESO=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1CCCC(F)C1
InChIInChI=1S/C9H10F7O6S3/c10-5-2-1-3-6(4-5)23(17,18)7(24(19,20)8(11,12)13)25(21,22)9(14,15)16/h5-6H,1-4H2/q-1
InChIKeyJPIZTOJFVQESFI-UHFFFAOYSA-N
MW443.36 g/mol
LogP2.00
Rot. Bonds4

About 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane

1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane (PubChem CID 59584230) has the molecular formula C9H10F7O6S3- and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane
PubChem CID59584230
Molecular FormulaC9H10F7O6S3-
Molecular Weight443.36 g/mol
Exact Mass442.95
IUPAC Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane
SMILESO=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1CCCC(F)C1
InChIInChI=1S/C9H10F7O6S3/c10-5-2-1-3-6(4-5)23(17,18)7(24(19,20)8(11,12)13)25(21,22)9(14,15)16/h5-6H,1-4H2/q-1
InChIKeyJPIZTOJFVQESFI-UHFFFAOYSA-N
XLogP2.00
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane 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-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane (CID 59584230) is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane is O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C1CCCC(F)C1.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane?
The InChIKey is JPIZTOJFVQESFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F7O6S3/c10-5-2-1-3-6(4-5)23(17,18)7(24(19,20)8(11,12)13)25(21,22)9(14,15)16/h5-6H,1-4H2/q-1.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane?
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane has a molecular weight of 443.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-3-fluorocyclohexane is sourced from PubChem (CID 59584230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).