(2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C16H13F3O4S — CID 57167783

IUPAC(2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C16H13F3O4S/c1-23-13-6-4-3-5-11(13)15(20)12-8-7-10(16(17,18)19)9-14(12)24(2,21)22/h3-9H,1-2H3
InChIKeyBAKLMNTVJRJNJT-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.35
Rot. Bonds4

About (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

(2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 57167783) has the molecular formula C16H13F3O4S and a molecular weight of 358.34 g/mol. Its IUPAC name is (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID57167783
Molecular FormulaC16H13F3O4S
Molecular Weight358.34 g/mol
Exact Mass358.05
IUPAC Name(2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C16H13F3O4S/c1-23-13-6-4-3-5-11(13)15(20)12-8-7-10(16(17,18)19)9-14(12)24(2,21)22/h3-9H,1-2H3
InChIKeyBAKLMNTVJRJNJT-UHFFFAOYSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 57167783) is (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is COc1ccccc1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is BAKLMNTVJRJNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O4S/c1-23-13-6-4-3-5-11(13)15(20)12-8-7-10(16(17,18)19)9-14(12)24(2,21)22/h3-9H,1-2H3.
What are the key properties of (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
(2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 358.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 57167783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).