2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate

C21H19Cl2N2O5S- — CID 53436215

IUPAC2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(CC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1
InChIInChI=1S/C21H20Cl2N2O5S/c1-14-2-5-20(31(26,27)28)15(8-14)9-17-11-29-21(30-17,12-25-7-6-24-13-25)18-4-3-16(22)10-19(18)23/h2-8,10,13,17H,9,11-12H2,1H3,(H,26,27,28)/p-1
InChIKeyFJIGMSPUNVJDKV-UHFFFAOYSA-M
MW482.37 g/mol
LogP3.91
Rot. Bonds6

About 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate

2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate (PubChem CID 53436215) has the molecular formula C21H19Cl2N2O5S- and a molecular weight of 482.37 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
PubChem CID53436215
Molecular FormulaC21H19Cl2N2O5S-
Molecular Weight482.37 g/mol
Exact Mass481.04
IUPAC Name2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(CC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1
InChIInChI=1S/C21H20Cl2N2O5S/c1-14-2-5-20(31(26,27)28)15(8-14)9-17-11-29-21(30-17,12-25-7-6-24-13-25)18-4-3-16(22)10-19(18)23/h2-8,10,13,17H,9,11-12H2,1H3,(H,26,27,28)/p-1
InChIKeyFJIGMSPUNVJDKV-UHFFFAOYSA-M
XLogP3.91
TPSA93.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate (CID 53436215) is 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(CC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c1.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate?
The InChIKey is FJIGMSPUNVJDKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20Cl2N2O5S/c1-14-2-5-20(31(26,27)28)15(8-14)9-17-11-29-21(30-17,12-25-7-6-24-13-25)18-4-3-16(22)10-19(18)23/h2-8,10,13,17H,9,11-12H2,1H3,(H,26,27,28)/p-1.
What are the key properties of 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate?
2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate has a molecular weight of 482.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 53436215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).