[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate

C20H18BrF2N3O4S — CID 101184576

About [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate

[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate (PubChem CID 101184576) has the molecular formula C20H18BrF2N3O4S and a molecular weight of 514.35 g/mol. Its IUPAC name is [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate.

Molecular Properties

• Compound Name: [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
• PubChem CID: 101184576
• Molecular Formula: C20H18BrF2N3O4S
• Molecular Weight: 514.35 g/mol
• Exact Mass: 513.02
• IUPAC Name: [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
• SMILES: O=S(=O)(OC[C@@H]1CC[C@@](Cn2cncn2)(c2ccc(F)cc2F)O1)c1ccc(Br)cc1
• InChI: InChI=1S/C20H18BrF2N3O4S/c21-14-1-4-17(5-2-14)31(27,28)29-10-16-7-8-20(30-16,11-26-13-24-12-25-26)18-6-3-15(22)9-19(18)23/h1-6,9,12-13,16H,7-8,10-11H2/t16-,20+/m0/s1
• InChIKey: RLUIUDYFHACCHD-OXJNMPFZSA-N
• XLogP: 3.80
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.35
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate?

The IUPAC name of [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate (CID 101184576) is [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate.

What is the SMILES notation for [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate?

The canonical SMILES for [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate is O=S(=O)(OC[C@@H]1CC[C@@](Cn2cncn2)(c2ccc(F)cc2F)O1)c1ccc(Br)cc1.

What is the InChIKey of [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate?

The InChIKey is RLUIUDYFHACCHD-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H18BrF2N3O4S/c21-14-1-4-17(5-2-14)31(27,28)29-10-16-7-8-20(30-16,11-26-13-24-12-25-26)18-6-3-15(22)9-19(18)23/h1-6,9,12-13,16H,7-8,10-11H2/t16-,20+/m0/s1.

What are the key properties of [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate?

[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate has a molecular weight of 514.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate is sourced from PubChem (CID 101184576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).