1-ethylsulfonyl-2-methoxybenzene

C9H12O3S — CID 12920561

IUPAC1-ethylsulfonyl-2-methoxybenzene
SMILESCCS(=O)(=O)c1ccccc1OC
InChIInChI=1S/C9H12O3S/c1-3-13(10,11)9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3
InChIKeyIVIDNFDGCXYYTD-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.49
Rot. Bonds3

About 1-ethylsulfonyl-2-methoxybenzene

1-ethylsulfonyl-2-methoxybenzene (PubChem CID 12920561) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-methoxybenzene.

Molecular Properties

Compound Name1-ethylsulfonyl-2-methoxybenzene
PubChem CID12920561
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name1-ethylsulfonyl-2-methoxybenzene
SMILESCCS(=O)(=O)c1ccccc1OC
InChIInChI=1S/C9H12O3S/c1-3-13(10,11)9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3
InChIKeyIVIDNFDGCXYYTD-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-methoxybenzene?
The IUPAC name of 1-ethylsulfonyl-2-methoxybenzene (CID 12920561) is 1-ethylsulfonyl-2-methoxybenzene.
What is the SMILES notation for 1-ethylsulfonyl-2-methoxybenzene?
The canonical SMILES for 1-ethylsulfonyl-2-methoxybenzene is CCS(=O)(=O)c1ccccc1OC.
What is the InChIKey of 1-ethylsulfonyl-2-methoxybenzene?
The InChIKey is IVIDNFDGCXYYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-3-13(10,11)9-7-5-4-6-8(9)12-2/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-2-methoxybenzene?
1-ethylsulfonyl-2-methoxybenzene has a molecular weight of 200.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-methoxybenzene is sourced from PubChem (CID 12920561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).