[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate

C27H27Cl2N3O8S2 — CID 11215960

IUPAC[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CO[C@](C[NH+]3C=NC=N3)(c3ccc(Cl)cc3Cl)O2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H19Cl2N3O5S.C7H8O3S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,12-13,16H,9-11H2,1H3;2-5H,1H3,(H,8,9,10)/t16-,20+;/m1./s1
InChIKeyMCKPCMOBVKVYIJ-PXPMWPIZSA-N
MW656.57 g/mol
LogP3.04
Rot. Bonds8

About [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate

[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate (PubChem CID 11215960) has the molecular formula C27H27Cl2N3O8S2 and a molecular weight of 656.57 g/mol. Its IUPAC name is [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
PubChem CID11215960
Molecular FormulaC27H27Cl2N3O8S2
Molecular Weight656.57 g/mol
Exact Mass655.06
IUPAC Name[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CO[C@](C[NH+]3C=NC=N3)(c3ccc(Cl)cc3Cl)O2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H19Cl2N3O5S.C7H8O3S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,12-13,16H,9-11H2,1H3;2-5H,1H3,(H,8,9,10)/t16-,20+;/m1./s1
InChIKeyMCKPCMOBVKVYIJ-PXPMWPIZSA-N
XLogP3.04
TPSA148.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 22129649
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88665031
2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
CID 53436215
[(2R,6R)-6-[(2,4-dichlorophenyl)methoxy]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 13073916
1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70589136
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
CID 88719179
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
The IUPAC name of [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate (CID 11215960) is [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
The canonical SMILES for [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](C[NH+]3C=NC=N3)(c3ccc(Cl)cc3Cl)O2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
The InChIKey is MCKPCMOBVKVYIJ-PXPMWPIZSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5S.C7H8O3S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,12-13,16H,9-11H2,1H3;2-5H,1H3,(H,8,9,10)/t16-,20+;/m1./s1.
What are the key properties of [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate has a molecular weight of 656.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate is sourced from PubChem (CID 11215960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).