1-methoxy-4-(trifluoromethylsulfonyl)benzene

C8H7F3O3S — CID 598639

IUPAC1-methoxy-4-(trifluoromethylsulfonyl)benzene
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S/c1-14-6-2-4-7(5-3-6)15(12,13)8(9,10)11/h2-5H,1H3
InChIKeyYZMRPUPSJOQDBS-UHFFFAOYSA-N
MW240.20 g/mol
LogP1.99
Rot. Bonds2

About 1-methoxy-4-(trifluoromethylsulfonyl)benzene

1-methoxy-4-(trifluoromethylsulfonyl)benzene (PubChem CID 598639) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is 1-methoxy-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(trifluoromethylsulfonyl)benzene
PubChem CID598639
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name1-methoxy-4-(trifluoromethylsulfonyl)benzene
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O3S/c1-14-6-2-4-7(5-3-6)15(12,13)8(9,10)11/h2-5H,1H3
InChIKeyYZMRPUPSJOQDBS-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-methoxy-4-(trifluoromethylsulfonyl)benzene (CID 598639) is 1-methoxy-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-methoxy-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-methoxy-4-(trifluoromethylsulfonyl)benzene is COc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is YZMRPUPSJOQDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c1-14-6-2-4-7(5-3-6)15(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methoxy-4-(trifluoromethylsulfonyl)benzene?
1-methoxy-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 240.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 598639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).