[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid

C17H22Cl2N2O6S — CID 88718781

IUPAC[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
SMILESCCc1nccn1CC1(c2ccc(Cl)cc2Cl)OCC(CO)O1.CS(=O)(=O)O
InChIInChI=1S/C16H18Cl2N2O3.CH4O3S/c1-2-15-19-5-6-20(15)10-16(22-9-12(8-21)23-16)13-4-3-11(17)7-14(13)18;1-5(2,3)4/h3-7,12,21H,2,8-10H2,1H3;1H3,(H,2,3,4)
InChIKeyJTYHQDKGCQRMHL-UHFFFAOYSA-N
MW453.34 g/mol
LogP2.52
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid

[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid (PubChem CID 88718781) has the molecular formula C17H22Cl2N2O6S and a molecular weight of 453.34 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
PubChem CID88718781
Molecular FormulaC17H22Cl2N2O6S
Molecular Weight453.34 g/mol
Exact Mass452.06
IUPAC Name[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
SMILESCCc1nccn1CC1(c2ccc(Cl)cc2Cl)OCC(CO)O1.CS(=O)(=O)O
InChIInChI=1S/C16H18Cl2N2O3.CH4O3S/c1-2-15-19-5-6-20(15)10-16(22-9-12(8-21)23-16)13-4-3-11(17)7-14(13)18;1-5(2,3)4/h3-7,12,21H,2,8-10H2,1H3;1H3,(H,2,3,4)
InChIKeyJTYHQDKGCQRMHL-UHFFFAOYSA-N
XLogP2.52
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
CID 88719179
benzoic acid;[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol
CID 70516009
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2-dihydroimidazol-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 99737329
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 88659366
[(2S,4R)-2-(2,4-dichlorophenyl)-2-[3-(1,3-thiazol-2-yl)propyl]-1,3-dioxolan-4-yl]methanol
CID 10833202
[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 14872520
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid (CID 88718781) is [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid is CCc1nccn1CC1(c2ccc(Cl)cc2Cl)OCC(CO)O1.CS(=O)(=O)O.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
The InChIKey is JTYHQDKGCQRMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3.CH4O3S/c1-2-15-19-5-6-20(15)10-16(22-9-12(8-21)23-16)13-4-3-11(17)7-14(13)18;1-5(2,3)4/h3-7,12,21H,2,8-10H2,1H3;1H3,(H,2,3,4).
What are the key properties of [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
[2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid has a molecular weight of 453.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-[(2-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid is sourced from PubChem (CID 88718781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).