1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid

C15H16Cl2N2O5S — CID 88659366

IUPAC1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESCC(C1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)S(=O)(=O)O
InChIInChI=1S/C15H16Cl2N2O5S/c1-10(25(20,21)22)14-7-23-15(24-14,8-19-5-4-18-9-19)12-3-2-11(16)6-13(12)17/h2-6,9-10,14H,7-8H2,1H3,(H,20,21,22)
InChIKeyDKBJAPSGJJUBHB-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.73
Rot. Bonds5

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

1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid (PubChem CID 88659366) has the molecular formula C15H16Cl2N2O5S and a molecular weight of 407.28 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
PubChem CID88659366
Molecular FormulaC15H16Cl2N2O5S
Molecular Weight407.28 g/mol
Exact Mass406.02
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESCC(C1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)S(=O)(=O)O
InChIInChI=1S/C15H16Cl2N2O5S/c1-10(25(20,21)22)14-7-23-15(24-14,8-19-5-4-18-9-19)12-3-2-11(16)6-13(12)17/h2-6,9-10,14H,7-8H2,1H3,(H,20,21,22)
InChIKeyDKBJAPSGJJUBHB-UHFFFAOYSA-N
XLogP2.73
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonate
CID 53436215
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70589136
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
CID 70525383
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(octoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54216423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid (CID 88659366) is 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid is CC(C1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1)S(=O)(=O)O.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
The InChIKey is DKBJAPSGJJUBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O5S/c1-10(25(20,21)22)14-7-23-15(24-14,8-19-5-4-18-9-19)12-3-2-11(16)6-13(12)17/h2-6,9-10,14H,7-8H2,1H3,(H,20,21,22).
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid has a molecular weight of 407.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid is sourced from PubChem (CID 88659366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).