1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone

C22H28O3S — CID 58144720

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
SMILESCCCc1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O3S/c1-5-6-17-7-9-18(10-8-17)15-21(23)20-13-11-19(12-14-20)16-26(24,25)22(2,3)4/h7-14H,5-6,15-16H2,1-4H3
InChIKeyIPSUINZSELXNKN-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone (PubChem CID 58144720) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
PubChem CID58144720
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
SMILESCCCc1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H28O3S/c1-5-6-17-7-9-18(10-8-17)15-21(23)20-13-11-19(12-14-20)16-26(24,25)22(2,3)4/h7-14H,5-6,15-16H2,1-4H3
InChIKeyIPSUINZSELXNKN-UHFFFAOYSA-N
XLogP4.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone (CID 58144720) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone is CCCc1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone?
The InChIKey is IPSUINZSELXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-5-6-17-7-9-18(10-8-17)15-21(23)20-13-11-19(12-14-20)16-26(24,25)22(2,3)4/h7-14H,5-6,15-16H2,1-4H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone has a molecular weight of 372.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone is sourced from PubChem (CID 58144720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).