4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol

C24H31ClF2O4SSi — CID 58000306

IUPAC4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOCC1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1O
InChIInChI=1S/C24H31ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17,23,28H,10-13,15-16H2,1-3H3
InChIKeyKIKMGXJUGSHWDS-UHFFFAOYSA-N
MW517.11 g/mol
LogP5.80
Rot. Bonds8

About 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol

4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol (PubChem CID 58000306) has the molecular formula C24H31ClF2O4SSi and a molecular weight of 517.11 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
PubChem CID58000306
Molecular FormulaC24H31ClF2O4SSi
Molecular Weight517.11 g/mol
Exact Mass516.14
IUPAC Name4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOCC1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1O
InChIInChI=1S/C24H31ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17,23,28H,10-13,15-16H2,1-3H3
InChIKeyKIKMGXJUGSHWDS-UHFFFAOYSA-N
XLogP5.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 55.80
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-(4-Chloro-benzenesulfonyl)-4-(2,5-difluoro-phenyl)-cyclohexanol
CID 11494770
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]methanol
CID 23590946
cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propan-1-ol
CID 44413654
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propan-1-ol
CID 44413669
(1R,2S,4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1,2-diol
CID 57849232
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] acetate
CID 57849234
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] methanesulfonate
CID 57849241
trans-(1R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexan-1-ol
CID 57849244
2-[1-(4-Chlorophenyl)sulfonyl-4-prop-2-enoxycyclohexyl]-1,4-difluorobenzene
CID 57849253
3-[3-(4-Chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclobutyl]oxypropan-1-ol
CID 57849269
3-[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]oxypropan-1-ol
CID 57849278
2-[(1S,3R)-1-(4-chlorophenyl)sulfonyl-3-ethoxycyclohexyl]-1,4-difluorobenzene
CID 57849279

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol (CID 58000306) is 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol is C[Si](C)(C)CCOCC1CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1O.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The InChIKey is KIKMGXJUGSHWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClF2O4SSi/c1-33(2,3)13-12-31-16-17-15-24(11-10-23(17)28,21-14-19(26)6-9-22(21)27)32(29,30)20-7-4-18(25)5-8-20/h4-9,14,17,23,28H,10-13,15-16H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol has a molecular weight of 517.11 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 58000306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).