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

C16H20Cl2N2O6S — CID 88719179

IUPAC[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1nccn1CC1(c2ccc(Cl)cc2Cl)OCC(CO)O1
InChIInChI=1S/C15H16Cl2N2O3.CH4O3S/c1-10-18-4-5-19(10)9-15(21-8-12(7-20)22-15)13-3-2-11(16)6-14(13)17;1-5(2,3)4/h2-6,12,20H,7-9H2,1H3;1H3,(H,2,3,4)
InChIKeyGKURONDTMIPQJC-UHFFFAOYSA-N
MW439.32 g/mol
LogP2.26
Rot. Bonds4

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

[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid (PubChem CID 88719179) has the molecular formula C16H20Cl2N2O6S and a molecular weight of 439.32 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
PubChem CID88719179
Molecular FormulaC16H20Cl2N2O6S
Molecular Weight439.32 g/mol
Exact Mass438.04
IUPAC Name[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1nccn1CC1(c2ccc(Cl)cc2Cl)OCC(CO)O1
InChIInChI=1S/C15H16Cl2N2O3.CH4O3S/c1-10-18-4-5-19(10)9-15(21-8-12(7-20)22-15)13-3-2-11(16)6-14(13)17;1-5(2,3)4/h2-6,12,20H,7-9H2,1H3;1H3,(H,2,3,4)
InChIKeyGKURONDTMIPQJC-UHFFFAOYSA-N
XLogP2.26
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 52.26
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-ethylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
CID 88718781
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
[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
ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate
CID 70515925
[(2S,4R)-2-(2,4-dichlorophenyl)-2-[3-(1,3-thiazol-2-yl)propyl]-1,3-dioxolan-4-yl]methanol
CID 10833202
2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
CID 53436215
[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 14872520
1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 88659366
[(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-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid (CID 88719179) is [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid is CS(=O)(=O)O.Cc1nccn1CC1(c2ccc(Cl)cc2Cl)OCC(CO)O1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
The InChIKey is GKURONDTMIPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3.CH4O3S/c1-10-18-4-5-19(10)9-15(21-8-12(7-20)22-15)13-3-2-11(16)6-14(13)17;1-5(2,3)4/h2-6,12,20H,7-9H2,1H3;1H3,(H,2,3,4).
What are the key properties of [2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid?
[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid has a molecular weight of 439.32 g/mol, XLogP of 2.26, 4 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-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid is sourced from PubChem (CID 88719179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).