(1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol

C25H31F5O4SSi — CID 59676656

IUPAC(1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1O
InChIInChI=1S/C25H31F5O4SSi/c1-36(2,3)13-12-34-16-17-15-24(11-10-23(17)31,21-14-19(26)6-9-22(21)27)35(32,33)20-7-4-18(5-8-20)25(28,29)30/h4-9,14,17,23,31H,10-13,15-16H2,1-3H3/t17-,23+,24+/m0/s1
InChIKeyZGDNMNSUXAMGAZ-PKKBDPGCSA-N
MW550.66 g/mol
LogP6.17
Rot. Bonds8

About (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol

(1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol (PubChem CID 59676656) has the molecular formula C25H31F5O4SSi and a molecular weight of 550.66 g/mol. Its IUPAC name is (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
PubChem CID59676656
Molecular FormulaC25H31F5O4SSi
Molecular Weight550.66 g/mol
Exact Mass550.16
IUPAC Name(1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1O
InChIInChI=1S/C25H31F5O4SSi/c1-36(2,3)13-12-34-16-17-15-24(11-10-23(17)31,21-14-19(26)6-9-22(21)27)35(32,33)20-7-4-18(5-8-20)25(28,29)30/h4-9,14,17,23,31H,10-13,15-16H2,1-3H3/t17-,23+,24+/m0/s1
InChIKeyZGDNMNSUXAMGAZ-PKKBDPGCSA-N
XLogP6.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
CID 21963896
4-(2,5-Difluorophenyl)-4-(4-methylphenyl)sulfonylcyclohexan-1-ol
CID 57849246
[(1S,2S,4S)-2-(2-chlorosulfonylethyl)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] methanesulfonate
CID 58000290
2-[(1S,2S,5S)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate
CID 58000297
(1S,2S,4S)-4-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
CID 58000304
4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
CID 58000306
(4S)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
CID 58000308
4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
CID 58000316
4-[5-Fluoro-2-(trifluoromethyl)phenyl]-4-{[4-(trifluoromethyl)phenyl]sulfonyl}cyclohexanol
CID 58485060
(1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
CID 58770255
(1R,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
CID 58770259
2-[(1R,2R,5R)-5-(2,5-difluorophenyl)-2-methylsulfonyloxy-5-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl methanesulfonate
CID 59676644

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The IUPAC name of (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol (CID 59676656) is (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol is C[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1O.
What is the InChIKey of (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The InChIKey is ZGDNMNSUXAMGAZ-PKKBDPGCSA-N. The full InChI is InChI=1S/C25H31F5O4SSi/c1-36(2,3)13-12-34-16-17-15-24(11-10-23(17)31,21-14-19(26)6-9-22(21)27)35(32,33)20-7-4-18(5-8-20)25(28,29)30/h4-9,14,17,23,31H,10-13,15-16H2,1-3H3/t17-,23+,24+/m0/s1.
What are the key properties of (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
(1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol has a molecular weight of 550.66 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonyl-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 59676656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).