2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene

C26H22ClF5O5S2 — CID 21048955

IUPAC2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
SMILESO=S(=O)(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H22ClF5O5S2/c27-18-5-8-20(9-6-18)39(35,36)25(21-15-19(28)7-10-22(21)29)13-11-17(12-14-25)16-38(33,34)24-4-2-1-3-23(24)37-26(30,31)32/h1-10,15,17H,11-14,16H2
InChIKeyHSLKLNDDCQMADT-UHFFFAOYSA-N
MW609.03 g/mol
LogP6.85
Rot. Bonds7

About 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene (PubChem CID 21048955) has the molecular formula C26H22ClF5O5S2 and a molecular weight of 609.03 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
PubChem CID21048955
Molecular FormulaC26H22ClF5O5S2
Molecular Weight609.03 g/mol
Exact Mass608.05
IUPAC Name2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene
SMILESO=S(=O)(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C26H22ClF5O5S2/c27-18-5-8-20(9-6-18)39(35,36)25(21-15-19(28)7-10-22(21)29)13-11-17(12-14-25)16-38(33,34)24-4-2-1-3-23(24)37-26(30,31)32/h1-10,15,17H,11-14,16H2
InChIKeyHSLKLNDDCQMADT-UHFFFAOYSA-N
XLogP6.85
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene (CID 21048955) is 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene is O=S(=O)(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
The InChIKey is HSLKLNDDCQMADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF5O5S2/c27-18-5-8-20(9-6-18)39(35,36)25(21-15-19(28)7-10-22(21)29)13-11-17(12-14-25)16-38(33,34)24-4-2-1-3-23(24)37-26(30,31)32/h1-10,15,17H,11-14,16H2.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene has a molecular weight of 609.03 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonyl-4-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]cyclohexyl]-1,4-difluorobenzene is sourced from PubChem (CID 21048955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).