[(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

C25H24F2O4S — CID 57019845

IUPAC[(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@H](c1ccc(F)cc1)[C@H]1O[C@]1(COS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H24F2O4S/c1-3-23(18-6-10-20(26)11-7-18)24-25(31-24,19-8-12-21(27)13-9-19)16-30-32(28,29)22-14-4-17(2)5-15-22/h4-15,23-24H,3,16H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyUTDZOFIUFNROGD-UBFVSLLYSA-N
MW458.53 g/mol
LogP5.47
Rot. Bonds8

About [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 57019845) has the molecular formula C25H24F2O4S and a molecular weight of 458.53 g/mol. Its IUPAC name is [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID57019845
Molecular FormulaC25H24F2O4S
Molecular Weight458.53 g/mol
Exact Mass458.14
IUPAC Name[(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@H](c1ccc(F)cc1)[C@H]1O[C@]1(COS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H24F2O4S/c1-3-23(18-6-10-20(26)11-7-18)24-25(31-24,19-8-12-21(27)13-9-19)16-30-32(28,29)22-14-4-17(2)5-15-22/h4-15,23-24H,3,16H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyUTDZOFIUFNROGD-UBFVSLLYSA-N
XLogP5.47
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 57019845) is [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is CC[C@H](c1ccc(F)cc1)[C@H]1O[C@]1(COS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UTDZOFIUFNROGD-UBFVSLLYSA-N. The full InChI is InChI=1S/C25H24F2O4S/c1-3-23(18-6-10-20(26)11-7-18)24-25(31-24,19-8-12-21(27)13-9-19)16-30-32(28,29)22-14-4-17(2)5-15-22/h4-15,23-24H,3,16H2,1-2H3/t23-,24-,25-/m1/s1.
What are the key properties of [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 458.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(4-fluorophenyl)-3-[(1R)-1-(4-fluorophenyl)propyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 57019845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).