methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate

C28H25F2IO5S — CID 89333483

IUPACmethyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(CI)cc2)CCC1=O
InChIInChI=1S/C28H25F2IO5S/c1-36-26(33)27(16-19-5-3-2-4-6-19)18-28(14-13-25(27)32,23-15-21(29)9-12-24(23)30)37(34,35)22-10-7-20(17-31)8-11-22/h2-12,15H,13-14,16-18H2,1H3
InChIKeyCQZOBEHDPWCIST-UHFFFAOYSA-N
MW638.47 g/mol
LogP5.72
Rot. Bonds7

About methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate

methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate (PubChem CID 89333483) has the molecular formula C28H25F2IO5S and a molecular weight of 638.47 g/mol. Its IUPAC name is methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate
PubChem CID89333483
Molecular FormulaC28H25F2IO5S
Molecular Weight638.47 g/mol
Exact Mass638.04
IUPAC Namemethyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(CI)cc2)CCC1=O
InChIInChI=1S/C28H25F2IO5S/c1-36-26(33)27(16-19-5-3-2-4-6-19)18-28(14-13-25(27)32,23-15-21(29)9-12-24(23)30)37(34,35)22-10-7-20(17-31)8-11-22/h2-12,15H,13-14,16-18H2,1H3
InChIKeyCQZOBEHDPWCIST-UHFFFAOYSA-N
XLogP5.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate (CID 89333483) is methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate is COC(=O)C1(Cc2ccccc2)CC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(CI)cc2)CCC1=O.
What is the InChIKey of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is CQZOBEHDPWCIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2IO5S/c1-36-26(33)27(16-19-5-3-2-4-6-19)18-28(14-13-25(27)32,23-15-21(29)9-12-24(23)30)37(34,35)22-10-7-20(17-31)8-11-22/h2-12,15H,13-14,16-18H2,1H3.
What are the key properties of methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate?
methyl 1-benzyl-5-(2,5-difluorophenyl)-5-[4-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 638.47 g/mol, XLogP of 5.72, 7 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-(iodomethyl)phenyl]sulfonyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 89333483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).