1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene

C10H11F3O3S — CID 89433166

IUPAC1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
SMILESCOC(c1ccc(S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-16-9(10(11,12)13)7-3-5-8(6-4-7)17(2,14)15/h3-6,9H,1-2H3
InChIKeyGKQNUPGDDYFYIP-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.34
Rot. Bonds3

About 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene

1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene (PubChem CID 89433166) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene.

Molecular Properties

Compound Name1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
PubChem CID89433166
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
SMILESCOC(c1ccc(S(C)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-16-9(10(11,12)13)7-3-5-8(6-4-7)17(2,14)15/h3-6,9H,1-2H3
InChIKeyGKQNUPGDDYFYIP-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
The IUPAC name of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene (CID 89433166) is 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene.
What is the SMILES notation for 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
The canonical SMILES for 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene is COC(c1ccc(S(C)(=O)=O)cc1)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
The InChIKey is GKQNUPGDDYFYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-16-9(10(11,12)13)7-3-5-8(6-4-7)17(2,14)15/h3-6,9H,1-2H3.
What are the key properties of 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene?
1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene has a molecular weight of 268.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene is sourced from PubChem (CID 89433166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).