3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid

C16H15BrO6S — CID 90643240

IUPAC3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15BrO6S/c1-3-22-14-9-11(16(18)19)8-13(17)15(14)23-24(20,21)12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyMVEIENLUVPTKKW-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.62
Rot. Bonds6

About 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid

3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid (PubChem CID 90643240) has the molecular formula C16H15BrO6S and a molecular weight of 415.26 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
PubChem CID90643240
Molecular FormulaC16H15BrO6S
Molecular Weight415.26 g/mol
Exact Mass413.98
IUPAC Name3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H15BrO6S/c1-3-22-14-9-11(16(18)19)8-13(17)15(14)23-24(20,21)12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyMVEIENLUVPTKKW-UHFFFAOYSA-N
XLogP3.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid (CID 90643240) is 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid?
The InChIKey is MVEIENLUVPTKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO6S/c1-3-22-14-9-11(16(18)19)8-13(17)15(14)23-24(20,21)12-6-4-10(2)5-7-12/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid?
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid has a molecular weight of 415.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid is sourced from PubChem (CID 90643240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).