2-methoxy-4-methyl-1-methylsulfonylbenzene

C9H12O3S — CID 23546847

IUPAC2-methoxy-4-methyl-1-methylsulfonylbenzene
SMILESCOc1cc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C9H12O3S/c1-7-4-5-9(13(3,10)11)8(6-7)12-2/h4-6H,1-3H3
InChIKeyQHJIMLTVFMNKFH-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.41
Rot. Bonds2

About 2-methoxy-4-methyl-1-methylsulfonylbenzene

2-methoxy-4-methyl-1-methylsulfonylbenzene (PubChem CID 23546847) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-methoxy-4-methyl-1-methylsulfonylbenzene.

Molecular Properties

Compound Name2-methoxy-4-methyl-1-methylsulfonylbenzene
PubChem CID23546847
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2-methoxy-4-methyl-1-methylsulfonylbenzene
SMILESCOc1cc(C)ccc1S(C)(=O)=O
InChIInChI=1S/C9H12O3S/c1-7-4-5-9(13(3,10)11)8(6-7)12-2/h4-6H,1-3H3
InChIKeyQHJIMLTVFMNKFH-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-methylbenzenesulfonyl fluoride
CID 141209179
(3-methoxy-4-methylsulfonylphenyl)-trimethylstannane
CID 68519082
2-(3-methoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117362849
2-methoxy-4-methyl-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 50876761
N-(4-iodophenyl)-2-methoxy-4-methylbenzenesulfonamide
CID 50876651
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
2-methoxy-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 172906645
N-cyclopentyl-2-methoxy-4-methylbenzenesulfonamide
CID 172906018
N-benzyl-2-methoxy-4-methylbenzenesulfonamide
CID 801458
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
CID 131844912
CID 131844912
1-(2-methoxyethoxy)-4-methyl-2-methylsulfonylbenzene
CID 58551231

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-1-methylsulfonylbenzene?
The IUPAC name of 2-methoxy-4-methyl-1-methylsulfonylbenzene (CID 23546847) is 2-methoxy-4-methyl-1-methylsulfonylbenzene.
What is the SMILES notation for 2-methoxy-4-methyl-1-methylsulfonylbenzene?
The canonical SMILES for 2-methoxy-4-methyl-1-methylsulfonylbenzene is COc1cc(C)ccc1S(C)(=O)=O.
What is the InChIKey of 2-methoxy-4-methyl-1-methylsulfonylbenzene?
The InChIKey is QHJIMLTVFMNKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-7-4-5-9(13(3,10)11)8(6-7)12-2/h4-6H,1-3H3.
What are the key properties of 2-methoxy-4-methyl-1-methylsulfonylbenzene?
2-methoxy-4-methyl-1-methylsulfonylbenzene has a molecular weight of 200.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-1-methylsulfonylbenzene is sourced from PubChem (CID 23546847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).