1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene

C13H20O3S — CID 155748000

IUPAC1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene
SMILESCOc1cc(S(C)(=O)=O)c(C)cc1C(C)(C)C
InChIInChI=1S/C13H20O3S/c1-9-7-10(13(2,3)4)11(16-5)8-12(9)17(6,14)15/h7-8H,1-6H3
InChIKeyRMEQTBLFJGWIJQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.70
Rot. Bonds2

About 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene

1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene (PubChem CID 155748000) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene
PubChem CID155748000
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene
SMILESCOc1cc(S(C)(=O)=O)c(C)cc1C(C)(C)C
InChIInChI=1S/C13H20O3S/c1-9-7-10(13(2,3)4)11(16-5)8-12(9)17(6,14)15/h7-8H,1-6H3
InChIKeyRMEQTBLFJGWIJQ-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-methyl-4-methylsulfonylbenzenediazonium
CID 20568679
4-tert-butyl-5-methoxy-2-methylaniline
CID 59687322
4-tert-butyl-5-methoxy-2-methylbenzaldehyde
CID 105459168
1,2-ditert-butyl-4-methoxy-5-methylbenzene
CID 90688741
1-tert-butyl-4-methoxy-2,5-dimethylbenzene
CID 23345325
5-tert-butyl-4-methoxy-N-(3-methoxypropyl)-2-methylbenzenesulfonamide
CID 110757792
4,5-dimethoxy-2-methylbenzenesulfonyl fluoride
CID 82475781
4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35299033
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117442386
2-(5-tert-butyl-4-methoxy-2-methylphenyl)acetamide
CID 82496629
N-[2-(5-tert-butyl-4-methoxy-2-methylphenyl)ethyl]ethanesulfonamide
CID 110788400
2-methoxy-4-methyl-1-methylsulfonylbenzene
CID 23546847

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene?
The IUPAC name of 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene (CID 155748000) is 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene is COc1cc(S(C)(=O)=O)c(C)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene?
The InChIKey is RMEQTBLFJGWIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-9-7-10(13(2,3)4)11(16-5)8-12(9)17(6,14)15/h7-8H,1-6H3.
What are the key properties of 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene?
1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene has a molecular weight of 256.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxy-5-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 155748000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).