methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate

C17H16F2O6S — CID 54390514

IUPACmethyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2O6S/c1-10-3-6-12(7-4-10)26(22,23)25-16(17(21)24-2)15(20)13-8-5-11(18)9-14(13)19/h3-9,15-16,20H,1-2H3/t15-,16+/m1/s1
InChIKeyVGHQIADMCKAQOQ-CVEARBPZSA-N
MW386.37 g/mol
LogP2.25
Rot. Bonds6

About methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate

methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 54390514) has the molecular formula C17H16F2O6S and a molecular weight of 386.37 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID54390514
Molecular FormulaC17H16F2O6S
Molecular Weight386.37 g/mol
Exact Mass386.06
IUPAC Namemethyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2O6S/c1-10-3-6-12(7-4-10)26(22,23)25-16(17(21)24-2)15(20)13-8-5-11(18)9-14(13)19/h3-9,15-16,20H,1-2H3/t15-,16+/m1/s1
InChIKeyVGHQIADMCKAQOQ-CVEARBPZSA-N
XLogP2.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropanoate
CID 595528
Methyl 2-[(4-methylbenzenesulfonyl)oxy]-2-phenylacetate
CID 12853117
3-[(3,4-Difluorophenyl)-hydroxymethyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 10112099
[2-(2,4-Difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate
CID 18798624
[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate
CID 53732750
(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid
CID 54082593
methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-p-toluenesulfonyloxypropionate
CID 54120013
Ethyl 3-[3,4-difluoro-5-((1S)-1-hydroxy-2-{[(4-methylphenyl)sulfonyl]oxy}ethyl)phenyl]propanoate
CID 86638765
ethyl 3-[3,4-difluoro-5-((1S)-1-hydroxy-2-{[(4-methylphenyl)sulfonyl]oxy}ethyl)phenyl]pentanoate
CID 86638766
Methyl 3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
CID 87565143
methyl (3R)-3-(4-methylphenyl)sulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
CID 87565144
ethyl (2S)-5-hydroxy-6-(4-methylphenyl)sulfonyloxy-4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)hexanoate
CID 88192119

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate (CID 54390514) is methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate is COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(F)cc1F.
What is the InChIKey of methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is VGHQIADMCKAQOQ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H16F2O6S/c1-10-3-6-12(7-4-10)26(22,23)25-16(17(21)24-2)15(20)13-8-5-11(18)9-14(13)19/h3-9,15-16,20H,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 386.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 54390514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).