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

C15H11F3O6S — CID 13376815

IUPAC1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C15H11F3O6S/c16-15(17,18)10-3-7-12(8-4-10)24-11-5-1-9(2-6-11)13(19)14(20)25(21,22)23/h1-8,14,20H,(H,21,22,23)
InChIKeyNSMUYCOLMCOMKQ-UHFFFAOYSA-N
MW376.31 g/mol
LogP2.89
Rot. Bonds5

About 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid

1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid (PubChem CID 13376815) has the molecular formula C15H11F3O6S and a molecular weight of 376.31 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
PubChem CID13376815
Molecular FormulaC15H11F3O6S
Molecular Weight376.31 g/mol
Exact Mass376.02
IUPAC Name1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C15H11F3O6S/c16-15(17,18)10-3-7-12(8-4-10)24-11-5-1-9(2-6-11)13(19)14(20)25(21,22)23/h1-8,14,20H,(H,21,22,23)
InChIKeyNSMUYCOLMCOMKQ-UHFFFAOYSA-N
XLogP2.89
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
[4-[4-(trifluoromethyl)phenoxy]phenyl]methanediol
CID 163225602
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666
1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid
CID 13340067
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 154354047
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 169108803
2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155932133
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid (CID 13376815) is 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid is O=C(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
The InChIKey is NSMUYCOLMCOMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O6S/c16-15(17,18)10-3-7-12(8-4-10)24-11-5-1-9(2-6-11)13(19)14(20)25(21,22)23/h1-8,14,20H,(H,21,22,23).
What are the key properties of 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid?
1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid has a molecular weight of 376.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid is sourced from PubChem (CID 13376815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).