methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C11H11F3O5S — CID 134877320

IUPACmethylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OS(C)(=O)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-18-10(11(12,13)14,8-6-4-3-5-7-8)9(15)19-20(2,16)17/h3-7H,1-2H3/t10-/m0/s1
InChIKeyOXGBNYAIVJTQPQ-JTQLQIEISA-N
MW312.27 g/mol
LogP1.59
Rot. Bonds4

About methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 134877320) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID134877320
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Namemethylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)OS(C)(=O)=O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-18-10(11(12,13)14,8-6-4-3-5-7-8)9(15)19-20(2,16)17/h3-7H,1-2H3/t10-/m0/s1
InChIKeyOXGBNYAIVJTQPQ-JTQLQIEISA-N
XLogP1.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 134877320) is methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)OS(C)(=O)=O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OXGBNYAIVJTQPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-18-10(11(12,13)14,8-6-4-3-5-7-8)9(15)19-20(2,16)17/h3-7H,1-2H3/t10-/m0/s1.
What are the key properties of methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 312.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 134877320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).