1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene

C9H9F3O3S — CID 121234937

IUPAC1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCOc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-15-8-4-3-6(16(2,13)14)5-7(8)9(10,11)12/h3-5H,1-2H3
InChIKeyRPZMNJKPJNOYNK-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.12
Rot. Bonds2

About 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene

1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene (PubChem CID 121234937) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
PubChem CID121234937
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
SMILESCOc1ccc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-15-8-4-3-6(16(2,13)14)5-7(8)9(10,11)12/h3-5H,1-2H3
InChIKeyRPZMNJKPJNOYNK-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene (CID 121234937) is 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene is COc1ccc(S(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is RPZMNJKPJNOYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-15-8-4-3-6(16(2,13)14)5-7(8)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene?
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 254.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 121234937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).