2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene

C9H9F3O3S — CID 54310236

IUPAC2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene
SMILESCOc1c(C(F)(F)F)cccc1S(C)(=O)=O
InChIInChI=1S/C9H9F3O3S/c1-15-8-6(9(10,11)12)4-3-5-7(8)16(2,13)14/h3-5H,1-2H3
InChIKeyBIUDSKOMNCRLSQ-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.12
Rot. Bonds2

About 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene

2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene (PubChem CID 54310236) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene
PubChem CID54310236
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene
SMILESCOc1c(C(F)(F)F)cccc1S(C)(=O)=O
InChIInChI=1S/C9H9F3O3S/c1-15-8-6(9(10,11)12)4-3-5-7(8)16(2,13)14/h3-5H,1-2H3
InChIKeyBIUDSKOMNCRLSQ-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 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene (CID 54310236) is 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene is COc1c(C(F)(F)F)cccc1S(C)(=O)=O.
What is the InChIKey of 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is BIUDSKOMNCRLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-15-8-6(9(10,11)12)4-3-5-7(8)16(2,13)14/h3-5H,1-2H3.
What are the key properties of 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene?
2-methoxy-1-methylsulfonyl-3-(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 2-methoxy-1-methylsulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 54310236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).