[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene

C14H16F4O4S2 — CID 59584235

IUPAC[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene
SMILESO=S(=O)(C1CCCC(F)C1)C(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F4O4S2/c15-11-7-4-8-12(9-11)23(19,20)13(10-5-2-1-3-6-10)24(21,22)14(16,17)18/h1-3,5-6,11-13H,4,7-9H2
InChIKeyBQNLLEXVXQSXTQ-UHFFFAOYSA-N
MW388.40 g/mol
LogP3.32
Rot. Bonds4

About [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene

[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene (PubChem CID 59584235) has the molecular formula C14H16F4O4S2 and a molecular weight of 388.40 g/mol. Its IUPAC name is [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene.

Molecular Properties

Compound Name[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene
PubChem CID59584235
Molecular FormulaC14H16F4O4S2
Molecular Weight388.40 g/mol
Exact Mass388.04
IUPAC Name[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene
SMILESO=S(=O)(C1CCCC(F)C1)C(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F4O4S2/c15-11-7-4-8-12(9-11)23(19,20)13(10-5-2-1-3-6-10)24(21,22)14(16,17)18/h1-3,5-6,11-13H,4,7-9H2
InChIKeyBQNLLEXVXQSXTQ-UHFFFAOYSA-N
XLogP3.32
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene?
The IUPAC name of [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene (CID 59584235) is [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene.
What is the SMILES notation for [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene?
The canonical SMILES for [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene is O=S(=O)(C1CCCC(F)C1)C(c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene?
The InChIKey is BQNLLEXVXQSXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O4S2/c15-11-7-4-8-12(9-11)23(19,20)13(10-5-2-1-3-6-10)24(21,22)14(16,17)18/h1-3,5-6,11-13H,4,7-9H2.
What are the key properties of [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene?
[(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene has a molecular weight of 388.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]benzene is sourced from PubChem (CID 59584235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).