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

C24H31ClF2O4SSi — CID 58770255

IUPAC(1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1O
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/t17-,23-,24+/m0/s1
InChIKeyKIKMGXJUGSHWDS-YRUKQIKQSA-N
MW517.11 g/mol
LogP5.80
Rot. Bonds8

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

(1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol (PubChem CID 58770255) has the molecular formula C24H31ClF2O4SSi and a molecular weight of 517.11 g/mol. Its IUPAC name is (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
PubChem CID58770255
Molecular FormulaC24H31ClF2O4SSi
Molecular Weight517.11 g/mol
Exact Mass516.14
IUPAC Name(1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1O
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/t17-,23-,24+/m0/s1
InChIKeyKIKMGXJUGSHWDS-YRUKQIKQSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The IUPAC name of (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol (CID 58770255) is (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol is C[Si](C)(C)CCOC[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC[C@@H]1O.
What is the InChIKey of (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
The InChIKey is KIKMGXJUGSHWDS-YRUKQIKQSA-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/t17-,23-,24+/m0/s1.
What are the key properties of (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol?
(1S,2S,4R)-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 (1S,2S,4R)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 58770255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).