methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate

C28H26F2O5S — CID 70966521

IUPACmethyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C28H26F2O5S/c1-19-8-11-22(12-9-19)36(33,34)28(23-16-21(29)10-13-24(23)30)15-14-25(31)27(18-28,26(32)35-2)17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyVRZQFPQQSYRTTM-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.10
Rot. Bonds6

About methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate

methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate (PubChem CID 70966521) has the molecular formula C28H26F2O5S and a molecular weight of 512.57 g/mol. Its IUPAC name is methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate
PubChem CID70966521
Molecular FormulaC28H26F2O5S
Molecular Weight512.57 g/mol
Exact Mass512.15
IUPAC Namemethyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C28H26F2O5S/c1-19-8-11-22(12-9-19)36(33,34)28(23-16-21(29)10-13-24(23)30)15-14-25(31)27(18-28,26(32)35-2)17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyVRZQFPQQSYRTTM-UHFFFAOYSA-N
XLogP5.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate (CID 70966521) is methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate is COC(=O)C1(Cc2ccccc2)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C)cc2)CCC1=O.
What is the InChIKey of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is VRZQFPQQSYRTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2O5S/c1-19-8-11-22(12-9-19)36(33,34)28(23-16-21(29)10-13-24(23)30)15-14-25(31)27(18-28,26(32)35-2)17-20-6-4-3-5-7-20/h3-13,16H,14-15,17-18H2,1-2H3.
What are the key properties of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate?
methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-(2,5-difluorophenyl)-5-(4-methylphenyl)sulfonyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 70966521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).