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

C16H13F3O6S — CID 13340075

IUPAC1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C16H13F3O6S/c17-16(18,19)12-5-1-10(2-6-12)9-25-13-7-3-11(4-8-13)14(20)15(21)26(22,23)24/h1-8,15,21H,9H2,(H,22,23,24)
InChIKeyATLFSQTZRYWYAZ-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.67
Rot. Bonds6

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

1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid (PubChem CID 13340075) has the molecular formula C16H13F3O6S and a molecular weight of 390.34 g/mol. Its IUPAC name is 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
PubChem CID13340075
Molecular FormulaC16H13F3O6S
Molecular Weight390.34 g/mol
Exact Mass390.04
IUPAC Name1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
SMILESO=C(c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(O)S(=O)(=O)O
InChIInChI=1S/C16H13F3O6S/c17-16(18,19)12-5-1-10(2-6-12)9-25-13-7-3-11(4-8-13)14(20)15(21)26(22,23)24/h1-8,15,21H,9H2,(H,22,23,24)
InChIKeyATLFSQTZRYWYAZ-UHFFFAOYSA-N
XLogP2.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.67
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)phenoxy]phenyl]ethanesulfonic acid
CID 13376815
1-hydroxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxoethanesulfonic acid
CID 13340087
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
1-hydroxy-2-oxo-2-[4-(2-phenylethoxy)phenyl]ethanesulfonic acid
CID 13340067
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
CID 66578110
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
CID 146593714
1-(4-phenylmethoxyphenyl)-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 122366626
[4-[(4-ethenylphenyl)methoxy]phenyl]-difluoromethanesulfonic acid
CID 89361568
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid?
The IUPAC name of 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid (CID 13340075) is 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid.
What is the SMILES notation for 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid?
The canonical SMILES for 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid is O=C(c1ccc(OCc2ccc(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)phenyl]methoxy]phenyl]ethanesulfonic acid?
The InChIKey is ATLFSQTZRYWYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O6S/c17-16(18,19)12-5-1-10(2-6-12)9-25-13-7-3-11(4-8-13)14(20)15(21)26(22,23)24/h1-8,15,21H,9H2,(H,22,23,24).
What are the key properties of 1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid?
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid has a molecular weight of 390.34 g/mol, XLogP of 2.67, 6 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)phenyl]methoxy]phenyl]ethanesulfonic acid is sourced from PubChem (CID 13340075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).