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

C15H16Cl2N2O5S — CID 19843529

IUPAC[2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COC(C(c2ccc(Cl)cc2Cl)n2ccnc2)O1
InChIInChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-8-11-7-22-15(24-11)14(19-5-4-18-9-19)12-3-2-10(16)6-13(12)17/h2-6,9,11,14-15H,7-8H2,1H3
InChIKeyZRYGUXVKRYSFOY-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.50
Rot. Bonds6

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

[2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 19843529) has the molecular formula C15H16Cl2N2O5S and a molecular weight of 407.28 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID19843529
Molecular FormulaC15H16Cl2N2O5S
Molecular Weight407.28 g/mol
Exact Mass406.02
IUPAC Name[2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COC(C(c2ccc(Cl)cc2Cl)n2ccnc2)O1
InChIInChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-8-11-7-22-15(24-11)14(19-5-4-18-9-19)12-3-2-10(16)6-13(12)17/h2-6,9,11,14-15H,7-8H2,1H3
InChIKeyZRYGUXVKRYSFOY-UHFFFAOYSA-N
XLogP2.50
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)-(4-propyl-1,3-dioxolan-2-yl)methyl]-1,3-dihydro-1,2,4-triazole
CID 139990454
1-[4-[4-[[2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 139229719
1-[(1R)-1-(2,4-dichlorophenyl)-2-[(2R)-2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 166732164
1-[1-(2,4-dichlorophenyl)-2-[2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 139707946
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
CID 88521711
[(2S)-oxiran-2-yl]methyl 2,5-dichlorobenzenesulfonate
CID 131857575
1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 88659366
[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88665031
1-[[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]methylsulfonyl]-4-methylsulfonylpiperazine
CID 90333676

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 19843529) is [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is CS(=O)(=O)OCC1COC(C(c2ccc(Cl)cc2Cl)n2ccnc2)O1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is ZRYGUXVKRYSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-8-11-7-22-15(24-11)14(19-5-4-18-9-19)12-3-2-10(16)6-13(12)17/h2-6,9,11,14-15H,7-8H2,1H3.
What are the key properties of [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
[2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 407.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)-imidazol-1-ylmethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 19843529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).