5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid

C16H15BrO6S — CID 57210121

IUPAC5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid
SMILESCc1ccccc1S(=O)(=O)CCOc1cc(O)c(C(=O)O)cc1Br
InChIInChI=1S/C16H15BrO6S/c1-10-4-2-3-5-15(10)24(21,22)7-6-23-14-9-13(18)11(16(19)20)8-12(14)17/h2-5,8-9,18H,6-7H2,1H3,(H,19,20)
InChIKeyLGSNKOIBTKTXNB-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.01
Rot. Bonds6

About 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid

5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid (PubChem CID 57210121) has the molecular formula C16H15BrO6S and a molecular weight of 415.26 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid
PubChem CID57210121
Molecular FormulaC16H15BrO6S
Molecular Weight415.26 g/mol
Exact Mass413.98
IUPAC Name5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid
SMILESCc1ccccc1S(=O)(=O)CCOc1cc(O)c(C(=O)O)cc1Br
InChIInChI=1S/C16H15BrO6S/c1-10-4-2-3-5-15(10)24(21,22)7-6-23-14-9-13(18)11(16(19)20)8-12(14)17/h2-5,8-9,18H,6-7H2,1H3,(H,19,20)
InChIKeyLGSNKOIBTKTXNB-UHFFFAOYSA-N
XLogP3.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid?
The IUPAC name of 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid (CID 57210121) is 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid is Cc1ccccc1S(=O)(=O)CCOc1cc(O)c(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid?
The InChIKey is LGSNKOIBTKTXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO6S/c1-10-4-2-3-5-15(10)24(21,22)7-6-23-14-9-13(18)11(16(19)20)8-12(14)17/h2-5,8-9,18H,6-7H2,1H3,(H,19,20).
What are the key properties of 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid?
5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid has a molecular weight of 415.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-4-[2-(2-methylphenyl)sulfonylethoxy]benzoic acid is sourced from PubChem (CID 57210121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).