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

C27H26Cl2N3O8S2- — CID 22129649

IUPAC[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(Cn3cncn3)(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)/p-1
InChIKeyMCKPCMOBVKVYIJ-UHFFFAOYSA-M
MW655.56 g/mol
LogP4.47
Rot. Bonds8

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

[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate (PubChem CID 22129649) has the molecular formula C27H26Cl2N3O8S2- and a molecular weight of 655.56 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
PubChem CID22129649
Molecular FormulaC27H26Cl2N3O8S2-
Molecular Weight655.56 g/mol
Exact Mass654.05
IUPAC Name[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(Cn3cncn3)(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)/p-1
InChIKeyMCKPCMOBVKVYIJ-UHFFFAOYSA-M
XLogP4.47
TPSA149.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
[(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
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370592
1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70551742
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70552512
2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 54165753
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate (CID 22129649) is [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
The InChIKey is MCKPCMOBVKVYIJ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate?
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate has a molecular weight of 655.56 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate is sourced from PubChem (CID 22129649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).