methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate

C14H19FO4S — CID 85304746

IUPACmethyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(F)(C(O)c1ccccc1)S(=O)C(C)(C)C
InChIInChI=1S/C14H19FO4S/c1-13(2,3)20(18)14(15,12(17)19-4)11(16)10-8-6-5-7-9-10/h5-9,11,16H,1-4H3
InChIKeyPDFQUUFKJWBLIL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate

methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate (PubChem CID 85304746) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate
PubChem CID85304746
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C(F)(C(O)c1ccccc1)S(=O)C(C)(C)C
InChIInChI=1S/C14H19FO4S/c1-13(2,3)20(18)14(15,12(17)19-4)11(16)10-8-6-5-7-9-10/h5-9,11,16H,1-4H3
InChIKeyPDFQUUFKJWBLIL-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
Ethyl 3-phenylhydracrylate, (S)-
CID 853697
Ethyl 3-phenylhydracrylate, (R)-
CID 853698
Ethyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 249268
3-(4-Fluorophenyl)-3-hydroxypropanoic acid
CID 19770379
(R)-alpha,alpha-Difluoro-beta-hydroxybenzenepropanoic acid ethyl ester
CID 11075207
tert-Butyl 3-hydroxy-3-phenylpropanoate
CID 219282
Methyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 6421447
Ethyl 3-(4-fluorophenyl)-3-hydroxypropanoate
CID 11424387
2,2-Difluoro-3-hydroxy-3-phenylpropanoic acid
CID 11637029
Methyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 312236

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate (CID 85304746) is methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate is COC(=O)C(F)(C(O)c1ccccc1)S(=O)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
The InChIKey is PDFQUUFKJWBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-13(2,3)20(18)14(15,12(17)19-4)11(16)10-8-6-5-7-9-10/h5-9,11,16H,1-4H3.
What are the key properties of methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate?
methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate has a molecular weight of 302.37 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylsulfinyl-2-fluoro-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 85304746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).