2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene

C12H18O4S — CID 18758369

IUPAC2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene
SMILESCCOc1cc(CCS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H18O4S/c1-4-16-12-9-10(5-6-11(12)15-2)7-8-17(3,13)14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyWQAGQLUXAAGTJW-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.68
Rot. Bonds6

About 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene

2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene (PubChem CID 18758369) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene.

Molecular Properties

Compound Name2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene
PubChem CID18758369
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene
SMILESCCOc1cc(CCS(C)(=O)=O)ccc1OC
InChIInChI=1S/C12H18O4S/c1-4-16-12-9-10(5-6-11(12)15-2)7-8-17(3,13)14/h5-6,9H,4,7-8H2,1-3H3
InChIKeyWQAGQLUXAAGTJW-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene?
The IUPAC name of 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene (CID 18758369) is 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene.
What is the SMILES notation for 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene?
The canonical SMILES for 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene is CCOc1cc(CCS(C)(=O)=O)ccc1OC.
What is the InChIKey of 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene?
The InChIKey is WQAGQLUXAAGTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-4-16-12-9-10(5-6-11(12)15-2)7-8-17(3,13)14/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene?
2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene has a molecular weight of 258.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-methoxy-4-(2-methylsulfonylethyl)benzene is sourced from PubChem (CID 18758369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).