4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene

C13H20O3S — CID 160796966

IUPAC4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
SMILESCOc1ccc(C(C)(C)C)cc1CS(C)(=O)=O
InChIInChI=1S/C13H20O3S/c1-13(2,3)11-6-7-12(16-4)10(8-11)9-17(5,14)15/h6-8H,9H2,1-5H3
InChIKeyAZIHOGOZWJVDRW-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.54
Rot. Bonds3

About 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene

4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene (PubChem CID 160796966) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
PubChem CID160796966
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
SMILESCOc1ccc(C(C)(C)C)cc1CS(C)(=O)=O
InChIInChI=1S/C13H20O3S/c1-13(2,3)11-6-7-12(16-4)10(8-11)9-17(5,14)15/h6-8H,9H2,1-5H3
InChIKeyAZIHOGOZWJVDRW-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
CID 18684898
[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
CID 118484664
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
2-(5-tert-butyl-2-methoxyphenyl)acetohydrazide
CID 116843348
1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
2-(5-tert-butyl-2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846169
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 115261853
4-(5-tert-butyl-2-methoxyphenyl)butan-1-amine
CID 93185561

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene?
The IUPAC name of 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene (CID 160796966) is 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene?
The canonical SMILES for 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene is COc1ccc(C(C)(C)C)cc1CS(C)(=O)=O.
What is the InChIKey of 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene?
The InChIKey is AZIHOGOZWJVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-13(2,3)11-6-7-12(16-4)10(8-11)9-17(5,14)15/h6-8H,9H2,1-5H3.
What are the key properties of 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene?
4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene has a molecular weight of 256.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 160796966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).