[(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate

C17H17F3O4S — CID 166174471

IUPAC[(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate
SMILESC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3O4S/c1-16(11-21,13-6-5-7-14(10-13)17(18,19)20)12-24-25(22,23)15-8-3-2-4-9-15/h2-10,21H,11-12H2,1H3/t16-/m1/s1
InChIKeyWMPIWBNHIRGANI-MRXNPFEDSA-N
MW374.38 g/mol
LogP3.36
Rot. Bonds6

About [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate

[(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate (PubChem CID 166174471) has the molecular formula C17H17F3O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate
PubChem CID166174471
Molecular FormulaC17H17F3O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name[(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate
SMILESC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3O4S/c1-16(11-21,13-6-5-7-14(10-13)17(18,19)20)12-24-25(22,23)15-8-3-2-4-9-15/h2-10,21H,11-12H2,1H3/t16-/m1/s1
InChIKeyWMPIWBNHIRGANI-MRXNPFEDSA-N
XLogP3.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate?
The IUPAC name of [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate (CID 166174471) is [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate.
What is the SMILES notation for [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate?
The canonical SMILES for [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate is C[C@@](CO)(COS(=O)(=O)c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate?
The InChIKey is WMPIWBNHIRGANI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F3O4S/c1-16(11-21,13-6-5-7-14(10-13)17(18,19)20)12-24-25(22,23)15-8-3-2-4-9-15/h2-10,21H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate?
[(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate has a molecular weight of 374.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-methyl-2-[3-(trifluoromethyl)phenyl]propyl] benzenesulfonate is sourced from PubChem (CID 166174471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).