1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone

C17H18O4S — CID 1483872

IUPAC1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C17H18O4S/c1-11-4-6-15(7-5-11)22(20,21)10-16(18)14-8-12(2)17(19)13(3)9-14/h4-9,19H,10H2,1-3H3
InChIKeyTWGCAOHVLBATJF-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.97
Rot. Bonds4

About 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone

1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone (PubChem CID 1483872) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone
PubChem CID1483872
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C17H18O4S/c1-11-4-6-15(7-5-11)22(20,21)10-16(18)14-8-12(2)17(19)13(3)9-14/h4-9,19H,10H2,1-3H3
InChIKeyTWGCAOHVLBATJF-UHFFFAOYSA-N
XLogP2.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone (CID 1483872) is 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)c2cc(C)c(O)c(C)c2)cc1.
What is the InChIKey of 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is TWGCAOHVLBATJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-11-4-6-15(7-5-11)22(20,21)10-16(18)14-8-12(2)17(19)13(3)9-14/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone?
1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 318.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,5-dimethylphenyl)-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 1483872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).