1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one

C25H34O5S — CID 161427293

IUPAC1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one
SMILESCC(C)c1cccc(CC(=O)CO)c1.CC(C)c1cccc(CC(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C13H18O3S.C12H16O2/c1-10(2)12-6-4-5-11(7-12)8-13(14)9-17(3,15)16;1-9(2)11-5-3-4-10(6-11)7-12(14)8-13/h4-7,10H,8-9H2,1-3H3;3-6,9,13H,7-8H2,1-2H3
InChIKeyVXNMEHZECPOHSX-UHFFFAOYSA-N
MW446.61 g/mol
LogP3.88
Rot. Bonds9

About 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one

1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one (PubChem CID 161427293) has the molecular formula C25H34O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one
PubChem CID161427293
Molecular FormulaC25H34O5S
Molecular Weight446.61 g/mol
Exact Mass446.21
IUPAC Name1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one
SMILESCC(C)c1cccc(CC(=O)CO)c1.CC(C)c1cccc(CC(=O)CS(C)(=O)=O)c1
InChIInChI=1S/C13H18O3S.C12H16O2/c1-10(2)12-6-4-5-11(7-12)8-13(14)9-17(3,15)16;1-9(2)11-5-3-4-10(6-11)7-12(14)8-13/h4-7,10H,8-9H2,1-3H3;3-6,9,13H,7-8H2,1-2H3
InChIKeyVXNMEHZECPOHSX-UHFFFAOYSA-N
XLogP3.88
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one (CID 161427293) is 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one is CC(C)c1cccc(CC(=O)CO)c1.CC(C)c1cccc(CC(=O)CS(C)(=O)=O)c1.
What is the InChIKey of 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one?
The InChIKey is VXNMEHZECPOHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S.C12H16O2/c1-10(2)12-6-4-5-11(7-12)8-13(14)9-17(3,15)16;1-9(2)11-5-3-4-10(6-11)7-12(14)8-13/h4-7,10H,8-9H2,1-3H3;3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one?
1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one has a molecular weight of 446.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(3-propan-2-ylphenyl)propan-2-one;1-methylsulfonyl-3-(3-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 161427293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).