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

C24H29ClF2O4SSi — CID 58000300

IUPAC(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
SMILESC[Si](C)(C)CCOCC1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C24H29ClF2O4SSi/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/h4-9,14,17H,10-13,15-16H2,1-3H3/t17?,24-/m0/s1
InChIKeyAWJBYNWGYHYTNF-UCSBTNPJSA-N
MW515.09 g/mol
LogP6.01
Rot. Bonds8

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

(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one (PubChem CID 58000300) has the molecular formula C24H29ClF2O4SSi and a molecular weight of 515.09 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
PubChem CID58000300
Molecular FormulaC24H29ClF2O4SSi
Molecular Weight515.09 g/mol
Exact Mass514.12
IUPAC Name(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one
SMILESC[Si](C)(C)CCOCC1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C24H29ClF2O4SSi/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/h4-9,14,17H,10-13,15-16H2,1-3H3/t17?,24-/m0/s1
InChIKeyAWJBYNWGYHYTNF-UCSBTNPJSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.09
LogP ≤ 56.01
H-Bond Donors ≤ 50
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 (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one (CID 58000300) is (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one is C[Si](C)(C)CCOCC1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O.
What is the InChIKey of (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
The InChIKey is AWJBYNWGYHYTNF-UCSBTNPJSA-N. The full InChI is InChI=1S/C24H29ClF2O4SSi/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/h4-9,14,17H,10-13,15-16H2,1-3H3/t17?,24-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one?
(4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one has a molecular weight of 515.09 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 58000300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).