1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate

C35H37F3O7S — CID 58291997

IUPAC1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate
SMILESO=C(CCC(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H37F3O7S/c36-35(37,38)30-15-17-31(18-16-30)46(42,43)24-26-11-13-28(14-12-26)32(39)21-29(27-9-5-2-6-10-27)23-45-34(41)20-19-33(40)44-22-25-7-3-1-4-8-25/h1-10,15-18,26,28-29H,11-14,19-24H2/t26?,28?,29-/m1/s1
InChIKeyQGEHMOIRVPOBSO-UYTNTSMZSA-N
MW658.74 g/mol
LogP7.10
Rot. Bonds14

About 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate

1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate (PubChem CID 58291997) has the molecular formula C35H37F3O7S and a molecular weight of 658.74 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate
PubChem CID58291997
Molecular FormulaC35H37F3O7S
Molecular Weight658.74 g/mol
Exact Mass658.22
IUPAC Name1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate
SMILESO=C(CCC(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H37F3O7S/c36-35(37,38)30-15-17-31(18-16-30)46(42,43)24-26-11-13-28(14-12-26)32(39)21-29(27-9-5-2-6-10-27)23-45-34(41)20-19-33(40)44-22-25-7-3-1-4-8-25/h1-10,15-18,26,28-29H,11-14,19-24H2/t26?,28?,29-/m1/s1
InChIKeyQGEHMOIRVPOBSO-UYTNTSMZSA-N
XLogP7.10
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-(2-((2,6-Difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-4-((4-fluorophenyl)sulfonyl)cyclohexanone
CID 118209343
Methyl 5-(4-(2-((2,6-difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-5-((4-fluorophenyl)sulfonyl)-2-oxocyclohexanecarboxylate
CID 118209364
US9771320, Example 42
CID 118212565
5-(4-(2-((2,6-difluorobenzyl)oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl)-5-((4-fluorophenyl)sulfonyl)-4,5,6,7-tetrahydro-1H-indazole
CID 118218810
US9771320, Example 37
CID 118212059
(E)-7-(phenylsulfonyl)-1-(2-(trifluoromethyl)phenyl)hept-5-en-3-yl benzoate
CID 163359665
(E)-1-cyclohexyl-5-((4-(trifluoromethyl)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359696
[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] cyclopentanecarboxylate
CID 58292119
potassium 4-oxo-4-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butoxy]butanoate
CID 58292201
ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate
CID 58292296
benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
CID 58525990
4-(3,4-Difluorophenyl)-5-(4-methylsulfonylphenyl)oxolan-2-one
CID 60085415

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate?
The IUPAC name of 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate (CID 58291997) is 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate is O=C(CCC(=O)OC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate?
The InChIKey is QGEHMOIRVPOBSO-UYTNTSMZSA-N. The full InChI is InChI=1S/C35H37F3O7S/c36-35(37,38)30-15-17-31(18-16-30)46(42,43)24-26-11-13-28(14-12-26)32(39)21-29(27-9-5-2-6-10-27)23-45-34(41)20-19-33(40)44-22-25-7-3-1-4-8-25/h1-10,15-18,26,28-29H,11-14,19-24H2/t26?,28?,29-/m1/s1.
What are the key properties of 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate?
1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate has a molecular weight of 658.74 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate is sourced from PubChem (CID 58291997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).