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

C15H16Cl2N2O5S — CID 88665031

IUPAC[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COC(Cc2ncc[nH]2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-9-11-8-22-15(24-11,7-14-18-4-5-19-14)12-3-2-10(16)6-13(12)17/h2-6,11H,7-9H2,1H3,(H,18,19)
InChIKeyMRLUIDQCOLDKPL-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.50
Rot. Bonds6

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

[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 88665031) has the molecular formula C15H16Cl2N2O5S and a molecular weight of 407.28 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID88665031
Molecular FormulaC15H16Cl2N2O5S
Molecular Weight407.28 g/mol
Exact Mass406.02
IUPAC Name[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COC(Cc2ncc[nH]2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-9-11-8-22-15(24-11,7-14-18-4-5-19-14)12-3-2-10(16)6-13(12)17/h2-6,11H,7-9H2,1H3,(H,18,19)
InChIKeyMRLUIDQCOLDKPL-UHFFFAOYSA-N
XLogP2.50
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 70098454
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one
CID 54072616
N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide
CID 70539497
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54075207
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 15314297
2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole
CID 19737404
1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-methylsulfonylpiperazine
CID 12854766
[2-(2,4-dichlorophenyl)-2-[(2-methylimidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methanol;methanesulfonic acid
CID 88719179

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 88665031) is [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1COC(Cc2ncc[nH]2)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is MRLUIDQCOLDKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-9-11-8-22-15(24-11,7-14-18-4-5-19-14)12-3-2-10(16)6-13(12)17/h2-6,11H,7-9H2,1H3,(H,18,19).
What are the key properties of [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 407.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 88665031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).