[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

C14H15Cl2N3O5S — CID 139597492

About [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 139597492) has the molecular formula C14H15Cl2N3O5S and a molecular weight of 408.26 g/mol. Its IUPAC name is [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
• PubChem CID: 139597492
• Molecular Formula: C14H15Cl2N3O5S
• Molecular Weight: 408.26 g/mol
• Exact Mass: 407.01
• IUPAC Name: [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OCC1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
• InChI: InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11?,14-/m0/s1
• InChIKey: QIMASXGTWQEFGS-IAXJKZSUSA-N
• XLogP: 1.83
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.26
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?

The IUPAC name of [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 139597492) is [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.

What is the SMILES notation for [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?

The canonical SMILES for [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CO[C@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1.

What is the InChIKey of [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?

The InChIKey is QIMASXGTWQEFGS-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3/t11?,14-/m0/s1.

What are the key properties of [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?

[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 408.26 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 139597492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).