2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid

C10H9F3O4S — CID 43147472

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)8-3-1-2-7(4-8)5-18(16,17)6-9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyJVAAFURJTCJKKB-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.70
Rot. Bonds4

About 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid

2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid (PubChem CID 43147472) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid
PubChem CID43147472
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)8-3-1-2-7(4-8)5-18(16,17)6-9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyJVAAFURJTCJKKB-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid (CID 43147472) is 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid?
The InChIKey is JVAAFURJTCJKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)8-3-1-2-7(4-8)5-18(16,17)6-9(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid?
2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid has a molecular weight of 282.24 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetic acid is sourced from PubChem (CID 43147472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).