4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid

C13H13BrN2O4S — CID 115382220

IUPAC4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
SMILESCc1nccn1CCS(=O)(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O4S/c1-9-15-4-5-16(9)6-7-21(19,20)12-8-10(14)2-3-11(12)13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyQGQPIZKOSKOPKU-UHFFFAOYSA-N
MW373.23 g/mol
LogP2.13
Rot. Bonds5

About 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid

4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid (PubChem CID 115382220) has the molecular formula C13H13BrN2O4S and a molecular weight of 373.23 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
PubChem CID115382220
Molecular FormulaC13H13BrN2O4S
Molecular Weight373.23 g/mol
Exact Mass371.98
IUPAC Name4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid
SMILESCc1nccn1CCS(=O)(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O4S/c1-9-15-4-5-16(9)6-7-21(19,20)12-8-10(14)2-3-11(12)13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyQGQPIZKOSKOPKU-UHFFFAOYSA-N
XLogP2.13
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid (CID 115382220) is 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid is Cc1nccn1CCS(=O)(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
The InChIKey is QGQPIZKOSKOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S/c1-9-15-4-5-16(9)6-7-21(19,20)12-8-10(14)2-3-11(12)13(17)18/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid?
4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid has a molecular weight of 373.23 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 115382220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).