1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene

C13H18F2O4S — CID 142291920

IUPAC1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene
SMILESCCOc1cc(C(C)CS(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C13H18F2O4S/c1-4-18-12-7-10(9(2)8-20(3,16)17)5-6-11(12)19-13(14)15/h5-7,9,13H,4,8H2,1-3H3
InChIKeyPSNMVKJTPGLLFM-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.83
Rot. Bonds7

About 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene

1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene (PubChem CID 142291920) has the molecular formula C13H18F2O4S and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene
PubChem CID142291920
Molecular FormulaC13H18F2O4S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene
SMILESCCOc1cc(C(C)CS(C)(=O)=O)ccc1OC(F)F
InChIInChI=1S/C13H18F2O4S/c1-4-18-12-7-10(9(2)8-20(3,16)17)5-6-11(12)19-13(14)15/h5-7,9,13H,4,8H2,1-3H3
InChIKeyPSNMVKJTPGLLFM-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene?
The IUPAC name of 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene (CID 142291920) is 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene?
The canonical SMILES for 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene is CCOc1cc(C(C)CS(C)(=O)=O)ccc1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene?
The InChIKey is PSNMVKJTPGLLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4S/c1-4-18-12-7-10(9(2)8-20(3,16)17)5-6-11(12)19-13(14)15/h5-7,9,13H,4,8H2,1-3H3.
What are the key properties of 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene?
1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene has a molecular weight of 308.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-ethoxy-4-(1-methylsulfonylpropan-2-yl)benzene is sourced from PubChem (CID 142291920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).