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1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene

C12H18O3S — CID 117031955

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C12H18O3S/c1-8(2)16(13,14)12-7-10(4)9(3)6-11(12)15-5/h6-8H,1-5H3
InChIKeyUBZXRQDRZUXCAV-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.49
Rot. Bonds3

About 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene

1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene (PubChem CID 117031955) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
PubChem CID117031955
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)C(C)C
InChIInChI=1S/C12H18O3S/c1-8(2)16(13,14)12-7-10(4)9(3)6-11(12)15-5/h6-8H,1-5H3
InChIKeyUBZXRQDRZUXCAV-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene (CID 117031955) is 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene is COc1cc(C)c(C)cc1S(=O)(=O)C(C)C.
What is the InChIKey of 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene?
The InChIKey is UBZXRQDRZUXCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8(2)16(13,14)12-7-10(4)9(3)6-11(12)15-5/h6-8H,1-5H3.
What are the key properties of 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene?
1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene has a molecular weight of 242.34 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 117031955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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