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

C15H17BrN2O5S — CID 54441288

IUPAC2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1COC(Cn2ccnc2)(c2ccc(Br)cc2)O1
InChIInChI=1S/C15H17BrN2O5S/c16-13-3-1-12(2-4-13)15(10-18-7-6-17-11-18)22-9-14(23-15)5-8-24(19,20)21/h1-4,6-7,11,14H,5,8-10H2,(H,19,20,21)
InChIKeyWOGUIWRRAHBMCG-UHFFFAOYSA-N
MW417.28 g/mol
LogP2.19
Rot. Bonds6

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

2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid (PubChem CID 54441288) has the molecular formula C15H17BrN2O5S and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
PubChem CID54441288
Molecular FormulaC15H17BrN2O5S
Molecular Weight417.28 g/mol
Exact Mass416.00
IUPAC Name2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCC1COC(Cn2ccnc2)(c2ccc(Br)cc2)O1
InChIInChI=1S/C15H17BrN2O5S/c16-13-3-1-12(2-4-13)15(10-18-7-6-17-11-18)22-9-14(23-15)5-8-24(19,20)21/h1-4,6-7,11,14H,5,8-10H2,(H,19,20,21)
InChIKeyWOGUIWRRAHBMCG-UHFFFAOYSA-N
XLogP2.19
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid (CID 54441288) is 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid is O=S(=O)(O)CCC1COC(Cn2ccnc2)(c2ccc(Br)cc2)O1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
The InChIKey is WOGUIWRRAHBMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5S/c16-13-3-1-12(2-4-13)15(10-18-7-6-17-11-18)22-9-14(23-15)5-8-24(19,20)21/h1-4,6-7,11,14H,5,8-10H2,(H,19,20,21).
What are the key properties of 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid?
2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid has a molecular weight of 417.28 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanesulfonic acid is sourced from PubChem (CID 54441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).