benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate

C17H15F3O5S — CID 174385767

IUPACbenzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
SMILESO=C(OCc1ccccc1)[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O5S/c18-17(19,20)26(23,24)15(14(21)13-9-5-2-6-10-13)16(22)25-11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2/t14-,15-/m1/s1
InChIKeyVXOLTTJWDVMJDF-HUUCEWRRSA-N
MW388.36 g/mol
LogP2.77
Rot. Bonds6

About benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate

benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate (PubChem CID 174385767) has the molecular formula C17H15F3O5S and a molecular weight of 388.36 g/mol. Its IUPAC name is benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
PubChem CID174385767
Molecular FormulaC17H15F3O5S
Molecular Weight388.36 g/mol
Exact Mass388.06
IUPAC Namebenzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
SMILESO=C(OCc1ccccc1)[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O5S/c18-17(19,20)26(23,24)15(14(21)13-9-5-2-6-10-13)16(22)25-11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2/t14-,15-/m1/s1
InChIKeyVXOLTTJWDVMJDF-HUUCEWRRSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 69139262
benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
CID 174448828
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
CID 174669544

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate (CID 174385767) is benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate is O=C(OCc1ccccc1)[C@@H]([C@H](O)c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
The InChIKey is VXOLTTJWDVMJDF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H15F3O5S/c18-17(19,20)26(23,24)15(14(21)13-9-5-2-6-10-13)16(22)25-11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2/t14-,15-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate has a molecular weight of 388.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 174385767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).