[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid

C9H10F3O7PS — CID 174263476

IUPAC[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)(=O)OCP(=O)(O)O
InChIInChI=1S/C9H10F3O7PS/c1-18-7-4-6(9(10,11)12)2-3-8(7)21(16,17)19-5-20(13,14)15/h2-4H,5H2,1H3,(H2,13,14,15)
InChIKeyQYQLUUOBLJJWNU-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.55
Rot. Bonds5

About [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid

[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid (PubChem CID 174263476) has the molecular formula C9H10F3O7PS and a molecular weight of 350.21 g/mol. Its IUPAC name is [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid.

Molecular Properties

Compound Name[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid
PubChem CID174263476
Molecular FormulaC9H10F3O7PS
Molecular Weight350.21 g/mol
Exact Mass349.98
IUPAC Name[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)(=O)OCP(=O)(O)O
InChIInChI=1S/C9H10F3O7PS/c1-18-7-4-6(9(10,11)12)2-3-8(7)21(16,17)19-5-20(13,14)15/h2-4H,5H2,1H3,(H2,13,14,15)
InChIKeyQYQLUUOBLJJWNU-UHFFFAOYSA-N
XLogP1.55
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl] 2-methoxy-4-nitrobenzenesulfonate
CID 39618541
2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
CID 53399143
2-acetyloxy-4-(trifluoromethyl)benzenesulfonate
CID 101450936
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 130220201
2-(3-methoxy-4-methylsulfonylphenyl)propan-2-ol
CID 117362849
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(trifluoromethyl)benzamide
CID 66681124
(R)-diethoxyphosphoryl-[2-methoxy-4-(trifluoromethyl)phenyl]methanamine
CID 171192431
2-(2,2-dimethylbutanoyloxy)-4-(trifluoromethyl)benzenesulfonate
CID 59503128
1-cyano-2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
CID 56929538
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid?
The IUPAC name of [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid (CID 174263476) is [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid.
What is the SMILES notation for [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid?
The canonical SMILES for [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid is COc1cc(C(F)(F)F)ccc1S(=O)(=O)OCP(=O)(O)O.
What is the InChIKey of [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid?
The InChIKey is QYQLUUOBLJJWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3O7PS/c1-18-7-4-6(9(10,11)12)2-3-8(7)21(16,17)19-5-20(13,14)15/h2-4H,5H2,1H3,(H2,13,14,15).
What are the key properties of [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid?
[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid has a molecular weight of 350.21 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(trifluoromethyl)phenyl]sulfonyloxymethylphosphonic acid is sourced from PubChem (CID 174263476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).