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

C21H26O4S — CID 58144676

IUPAC1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C21H26O4S/c1-15-12-19(25-5)11-10-18(15)13-20(22)17-8-6-16(7-9-17)14-26(23,24)21(2,3)4/h6-12H,13-14H2,1-5H3
InChIKeyVQEUWMWOYIGNKB-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.14
Rot. Bonds6

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

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone (PubChem CID 58144676) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone
PubChem CID58144676
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c(C)c1
InChIInChI=1S/C21H26O4S/c1-15-12-19(25-5)11-10-18(15)13-20(22)17-8-6-16(7-9-17)14-26(23,24)21(2,3)4/h6-12H,13-14H2,1-5H3
InChIKeyVQEUWMWOYIGNKB-UHFFFAOYSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 58144314
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-propylphenyl)ethanone
CID 58144720
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-pyrimidin-2-ylethanone
CID 58143896
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 58145636
1-(4-bromophenyl)-2-(2-fluoro-4-methoxyphenyl)ethanone
CID 159564102
methyl 2-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]-2-methylpropanoate
CID 70239669
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
2-(2-bromo-5-methoxyphenyl)-1-(4-bromophenyl)ethanone
CID 65327862
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178
ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
2-(2,4-dimethoxyphenyl)-1-phenylethanone
CID 10467591
2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid
CID 45126598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone (CID 58144676) is 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone is COc1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)c(C)c1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone?
The InChIKey is VQEUWMWOYIGNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4S/c1-15-12-19(25-5)11-10-18(15)13-20(22)17-8-6-16(7-9-17)14-26(23,24)21(2,3)4/h6-12H,13-14H2,1-5H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone has a molecular weight of 374.50 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)phenyl]-2-(4-methoxy-2-methylphenyl)ethanone is sourced from PubChem (CID 58144676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).