[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate

C23H26F2O3S — CID 10251578

IUPAC[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate
SMILESCc1ccc([S@](=O)[C@H]2CC[C@H](C)C(F)(F)[C@@H]2OC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C23H26F2O3S/c1-16-8-12-19(13-9-16)29(27)20-14-10-17(2)23(24,25)22(20)28-21(26)15-11-18-6-4-3-5-7-18/h3-9,12-13,17,20,22H,10-11,14-15H2,1-2H3/t17-,20-,22+,29-/m0/s1
InChIKeyBDDCEGRVIVJVCW-PTYFBZHDSA-N
MW420.52 g/mol
LogP5.08
Rot. Bonds6

About [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate

[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate (PubChem CID 10251578) has the molecular formula C23H26F2O3S and a molecular weight of 420.52 g/mol. Its IUPAC name is [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate
PubChem CID10251578
Molecular FormulaC23H26F2O3S
Molecular Weight420.52 g/mol
Exact Mass420.16
IUPAC Name[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate
SMILESCc1ccc([S@](=O)[C@H]2CC[C@H](C)C(F)(F)[C@@H]2OC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C23H26F2O3S/c1-16-8-12-19(13-9-16)29(27)20-14-10-17(2)23(24,25)22(20)28-21(26)15-11-18-6-4-3-5-7-18/h3-9,12-13,17,20,22H,10-11,14-15H2,1-2H3/t17-,20-,22+,29-/m0/s1
InChIKeyBDDCEGRVIVJVCW-PTYFBZHDSA-N
XLogP5.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate with MolForge

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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one
CID 102101244
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
CID 21583019
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 22917615
Ethyl 2-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]heptanoate
CID 23047902
Methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291824
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate?
The IUPAC name of [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate (CID 10251578) is [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate.
What is the SMILES notation for [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate?
The canonical SMILES for [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate is Cc1ccc([S@](=O)[C@H]2CC[C@H](C)C(F)(F)[C@@H]2OC(=O)CCc2ccccc2)cc1.
What is the InChIKey of [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate?
The InChIKey is BDDCEGRVIVJVCW-PTYFBZHDSA-N. The full InChI is InChI=1S/C23H26F2O3S/c1-16-8-12-19(13-9-16)29(27)20-14-10-17(2)23(24,25)22(20)28-21(26)15-11-18-6-4-3-5-7-18/h3-9,12-13,17,20,22H,10-11,14-15H2,1-2H3/t17-,20-,22+,29-/m0/s1.
What are the key properties of [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate?
[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate has a molecular weight of 420.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate is sourced from PubChem (CID 10251578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).