4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one

C24H30O7S2 — CID 1121835

IUPAC4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one
SMILESCC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1
InChIInChI=1S/C24H30O7S2/c1-17(25)15-23(3,4)32(27,28)21-11-7-19(8-12-21)31-20-9-13-22(14-10-20)33(29,30)24(5,6)16-18(2)26/h7-14H,15-16H2,1-6H3
InChIKeyAFEIJJFDRLYIAC-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.54
Rot. Bonds10

About 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one

4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one (PubChem CID 1121835) has the molecular formula C24H30O7S2 and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one.

Molecular Properties

Compound Name4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one
PubChem CID1121835
Molecular FormulaC24H30O7S2
Molecular Weight494.63 g/mol
Exact Mass494.14
IUPAC Name4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one
SMILESCC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1
InChIInChI=1S/C24H30O7S2/c1-17(25)15-23(3,4)32(27,28)21-11-7-19(8-12-21)31-20-9-13-22(14-10-20)33(29,30)24(5,6)16-18(2)26/h7-14H,15-16H2,1-6H3
InChIKeyAFEIJJFDRLYIAC-UHFFFAOYSA-N
XLogP4.54
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one?
The IUPAC name of 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one (CID 1121835) is 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one.
What is the SMILES notation for 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one?
The canonical SMILES for 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one is CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1.
What is the InChIKey of 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one?
The InChIKey is AFEIJJFDRLYIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S2/c1-17(25)15-23(3,4)32(27,28)21-11-7-19(8-12-21)31-20-9-13-22(14-10-20)33(29,30)24(5,6)16-18(2)26/h7-14H,15-16H2,1-6H3.
What are the key properties of 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one?
4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one has a molecular weight of 494.63 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-[4-(2-methyl-4-oxopentan-2-yl)sulfonylphenoxy]phenyl]sulfonylpentan-2-one is sourced from PubChem (CID 1121835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).