1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one

C18H28O3S — CID 58287690

IUPAC1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one
SMILESCCCS(=O)(=O)C(C)(C)C(=O)Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H28O3S/c1-7-11-22(20,21)18(5,6)16(19)13-14-9-8-10-15(12-14)17(2,3)4/h8-10,12H,7,11,13H2,1-6H3
InChIKeyXDERQBHHRPZJLR-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.70
Rot. Bonds6

About 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one

1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one (PubChem CID 58287690) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one
PubChem CID58287690
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one
SMILESCCCS(=O)(=O)C(C)(C)C(=O)Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H28O3S/c1-7-11-22(20,21)18(5,6)16(19)13-14-9-8-10-15(12-14)17(2,3)4/h8-10,12H,7,11,13H2,1-6H3
InChIKeyXDERQBHHRPZJLR-UHFFFAOYSA-N
XLogP3.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one?
The IUPAC name of 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one (CID 58287690) is 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one is CCCS(=O)(=O)C(C)(C)C(=O)Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one?
The InChIKey is XDERQBHHRPZJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-7-11-22(20,21)18(5,6)16(19)13-14-9-8-10-15(12-14)17(2,3)4/h8-10,12H,7,11,13H2,1-6H3.
What are the key properties of 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one?
1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one has a molecular weight of 324.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one is sourced from PubChem (CID 58287690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).