2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid

C9H7F3O4S — CID 115049943

IUPAC2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S/c10-9(11,12)7-3-1-6(2-4-7)8(13)5-17(14,15)16/h1-4H,5H2,(H,14,15,16)
InChIKeyHURQLXCRGVEGTA-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.78
Rot. Bonds3

About 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid

2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid (PubChem CID 115049943) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
PubChem CID115049943
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S/c10-9(11,12)7-3-1-6(2-4-7)8(13)5-17(14,15)16/h1-4H,5H2,(H,14,15,16)
InChIKeyHURQLXCRGVEGTA-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
CID 43114751
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
1-[4-(trifluoromethyl)phenyl]-2-(trifluoromethylsulfanyl)ethanone
CID 122399699
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
CID 139752596
CID 175394574
CID 175394574
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid
CID 162617570
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid?
The IUPAC name of 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid (CID 115049943) is 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid?
The canonical SMILES for 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid is O=C(CS(=O)(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid?
The InChIKey is HURQLXCRGVEGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c10-9(11,12)7-3-1-6(2-4-7)8(13)5-17(14,15)16/h1-4H,5H2,(H,14,15,16).
What are the key properties of 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid?
2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid has a molecular weight of 268.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-(trifluoromethyl)phenyl]ethanesulfonic acid is sourced from PubChem (CID 115049943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).