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

C17H17FO6S — CID 54120013

IUPACmethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO6S/c1-11-3-9-14(10-4-11)25(21,22)24-16(17(20)23-2)15(19)12-5-7-13(18)8-6-12/h3-10,15-16,19H,1-2H3/t15-,16+/m1/s1
InChIKeyNMZYSDOELJJNPK-CVEARBPZSA-N
MW368.38 g/mol
LogP2.11
Rot. Bonds6

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

methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 54120013) has the molecular formula C17H17FO6S and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID54120013
Molecular FormulaC17H17FO6S
Molecular Weight368.38 g/mol
Exact Mass368.07
IUPAC Namemethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C17H17FO6S/c1-11-3-9-14(10-4-11)25(21,22)24-16(17(20)23-2)15(19)12-5-7-13(18)8-6-12/h3-10,15-16,19H,1-2H3/t15-,16+/m1/s1
InChIKeyNMZYSDOELJJNPK-CVEARBPZSA-N
XLogP2.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 52.11
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
[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-(2,4-difluorophenyl)-3-hydroxy-2-(p-toluenesulfonyloxy)propionate
CID 54390514
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
(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid
CID 88320413
ethyl (4R)-4-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyloxy-3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)pentanoate
CID 88345193

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate (CID 54120013) is methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate is COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is NMZYSDOELJJNPK-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17FO6S/c1-11-3-9-14(10-4-11)25(21,22)24-16(17(20)23-2)15(19)12-5-7-13(18)8-6-12/h3-10,15-16,19H,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate?
methyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 368.38 g/mol, XLogP of 2.11, 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-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 54120013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).