5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid

C15H20O5S — CID 82553313

IUPAC5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)C(C)C)c(C(=O)CCCC(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-10(2)21(19,20)14-8-7-11(3)9-12(14)13(16)5-4-6-15(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyZIVMUETZZSGCJF-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.61
Rot. Bonds7

About 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid

5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid (PubChem CID 82553313) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid
PubChem CID82553313
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)C(C)C)c(C(=O)CCCC(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-10(2)21(19,20)14-8-7-11(3)9-12(14)13(16)5-4-6-15(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyZIVMUETZZSGCJF-UHFFFAOYSA-N
XLogP2.61
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-2-propan-2-ylsulfonylbenzoate
CID 82553325
methyl 5-(5-methyl-2-propylsulfonylphenyl)-5-oxopentanoate
CID 82551282
dodecanedioic acid;1,4-xylene
CID 66586315
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
5-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]-5-oxopentanoic acid
CID 82551889
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
pentanedioic acid;toluene
CID 159822689
1-(2-amino-5-methylphenyl)-4-methylpentan-1-one
CID 116581267
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
CID 59648740
4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
CID 166239309
4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 108795993

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid (CID 82553313) is 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)C(C)C)c(C(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid?
The InChIKey is ZIVMUETZZSGCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10(2)21(19,20)14-8-7-11(3)9-12(14)13(16)5-4-6-15(17)18/h7-10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid?
5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-2-propan-2-ylsulfonylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 82553313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).