benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate

C18H17F3O5S — CID 174448828

IUPACbenzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
SMILESO=C(OCc1ccccc1)C(CC(O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H17F3O5S/c19-18(20,21)27(24,25)16(11-15(22)14-9-5-2-6-10-14)17(23)26-12-13-7-3-1-4-8-13/h1-10,15-16,22H,11-12H2
InChIKeyURSUHCCIFABCEQ-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.16
Rot. Bonds7

About benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate

benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate (PubChem CID 174448828) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
PubChem CID174448828
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Namebenzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
SMILESO=C(OCc1ccccc1)C(CC(O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H17F3O5S/c19-18(20,21)27(24,25)16(11-15(22)14-9-5-2-6-10-14)17(23)26-12-13-7-3-1-4-8-13/h1-10,15-16,22H,11-12H2
InChIKeyURSUHCCIFABCEQ-UHFFFAOYSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 174385767
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-amino-2-hydroxyacetate
CID 123342440
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
CID 174331806
benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
CID 174669544

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The IUPAC name of benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate (CID 174448828) is benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate.
What is the SMILES notation for benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The canonical SMILES for benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate is O=C(OCc1ccccc1)C(CC(O)c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
The InChIKey is URSUHCCIFABCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5S/c19-18(20,21)27(24,25)16(11-15(22)14-9-5-2-6-10-14)17(23)26-12-13-7-3-1-4-8-13/h1-10,15-16,22H,11-12H2.
What are the key properties of benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate?
benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate has a molecular weight of 402.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-4-phenyl-2-(trifluoromethylsulfonyl)butanoate is sourced from PubChem (CID 174448828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).