(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid

C16H15FO6S — CID 54082593

IUPAC(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@H](C(=O)O)[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO6S/c1-10-2-8-13(9-3-10)24(21,22)23-15(16(19)20)14(18)11-4-6-12(17)7-5-11/h2-9,14-15,18H,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyMODNPKOALCTFLC-CABCVRRESA-N
MW354.36 g/mol
LogP2.03
Rot. Bonds6

About (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid

(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid (PubChem CID 54082593) has the molecular formula C16H15FO6S and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid
PubChem CID54082593
Molecular FormulaC16H15FO6S
Molecular Weight354.36 g/mol
Exact Mass354.06
IUPAC Name(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)O[C@H](C(=O)O)[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FO6S/c1-10-2-8-13(9-3-10)24(21,22)23-15(16(19)20)14(18)11-4-6-12(17)7-5-11/h2-9,14-15,18H,1H3,(H,19,20)/t14-,15+/m1/s1
InChIKeyMODNPKOALCTFLC-CABCVRRESA-N
XLogP2.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid?
The IUPAC name of (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid (CID 54082593) is (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid.
What is the SMILES notation for (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid?
The canonical SMILES for (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid is Cc1ccc(S(=O)(=O)O[C@H](C(=O)O)[C@H](O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid?
The InChIKey is MODNPKOALCTFLC-CABCVRRESA-N. The full InChI is InChI=1S/C16H15FO6S/c1-10-2-8-13(9-3-10)24(21,22)23-15(16(19)20)14(18)11-4-6-12(17)7-5-11/h2-9,14-15,18H,1H3,(H,19,20)/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid?
(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoic acid is sourced from PubChem (CID 54082593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).