methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate

C20H18Cl2F2O5S — CID 10435229

IUPACmethyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate
SMILESCOC(=O)CCC(F)(F)C(=O)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2F2O5S/c1-29-18(26)10-11-20(23,24)17(25)12-30(27,28)19(13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,19H,10-12H2,1H3
InChIKeyGRHVFIKDIUYFEZ-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.66
Rot. Bonds9

About methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate

methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate (PubChem CID 10435229) has the molecular formula C20H18Cl2F2O5S and a molecular weight of 479.33 g/mol. Its IUPAC name is methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate
PubChem CID10435229
Molecular FormulaC20H18Cl2F2O5S
Molecular Weight479.33 g/mol
Exact Mass478.02
IUPAC Namemethyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate
SMILESCOC(=O)CCC(F)(F)C(=O)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2F2O5S/c1-29-18(26)10-11-20(23,24)17(25)12-30(27,28)19(13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,19H,10-12H2,1H3
InChIKeyGRHVFIKDIUYFEZ-UHFFFAOYSA-N
XLogP4.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate?
The IUPAC name of methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate (CID 10435229) is methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate.
What is the SMILES notation for methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate?
The canonical SMILES for methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate is COC(=O)CCC(F)(F)C(=O)CS(=O)(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate?
The InChIKey is GRHVFIKDIUYFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2O5S/c1-29-18(26)10-11-20(23,24)17(25)12-30(27,28)19(13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,19H,10-12H2,1H3.
What are the key properties of methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate?
methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate has a molecular weight of 479.33 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[bis(4-chlorophenyl)methylsulfonyl]-4,4-difluoro-5-oxohexanoate is sourced from PubChem (CID 10435229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).