2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid

C9H7F3O4S — CID 97109517

IUPAC2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyVIVJZKQKYMFSQA-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.61
Rot. Bonds3

About 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid

2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid (PubChem CID 97109517) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid
PubChem CID97109517
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyVIVJZKQKYMFSQA-UHFFFAOYSA-N
XLogP1.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid (CID 97109517) is 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid is O=C(O)Cc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid?
The InChIKey is VIVJZKQKYMFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid?
2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid has a molecular weight of 268.21 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 97109517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).