1-bromo-4-ethylsulfonyl-2-methoxybenzene

C9H11BrO3S — CID 86723237

IUPAC1-bromo-4-ethylsulfonyl-2-methoxybenzene
SMILESCCS(=O)(=O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C9H11BrO3S/c1-3-14(11,12)7-4-5-8(10)9(6-7)13-2/h4-6H,3H2,1-2H3
InChIKeyYXKNZVOMPQWROS-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.25
Rot. Bonds3

About 1-bromo-4-ethylsulfonyl-2-methoxybenzene

1-bromo-4-ethylsulfonyl-2-methoxybenzene (PubChem CID 86723237) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 1-bromo-4-ethylsulfonyl-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-4-ethylsulfonyl-2-methoxybenzene
PubChem CID86723237
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name1-bromo-4-ethylsulfonyl-2-methoxybenzene
SMILESCCS(=O)(=O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C9H11BrO3S/c1-3-14(11,12)7-4-5-8(10)9(6-7)13-2/h4-6H,3H2,1-2H3
InChIKeyYXKNZVOMPQWROS-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylsulfonyl-2-methoxybenzene?
The IUPAC name of 1-bromo-4-ethylsulfonyl-2-methoxybenzene (CID 86723237) is 1-bromo-4-ethylsulfonyl-2-methoxybenzene.
What is the SMILES notation for 1-bromo-4-ethylsulfonyl-2-methoxybenzene?
The canonical SMILES for 1-bromo-4-ethylsulfonyl-2-methoxybenzene is CCS(=O)(=O)c1ccc(Br)c(OC)c1.
What is the InChIKey of 1-bromo-4-ethylsulfonyl-2-methoxybenzene?
The InChIKey is YXKNZVOMPQWROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-3-14(11,12)7-4-5-8(10)9(6-7)13-2/h4-6H,3H2,1-2H3.
What are the key properties of 1-bromo-4-ethylsulfonyl-2-methoxybenzene?
1-bromo-4-ethylsulfonyl-2-methoxybenzene has a molecular weight of 279.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylsulfonyl-2-methoxybenzene is sourced from PubChem (CID 86723237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).