2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid

C12H15BrO6S — CID 14851228

IUPAC2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Br)c1OCCOC
InChIInChI=1S/C12H15BrO6S/c1-3-20(16,17)9-5-4-8(12(14)15)10(13)11(9)19-7-6-18-2/h4-5H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyOOZCGUAYXHWVNL-UHFFFAOYSA-N
MW367.22 g/mol
LogP1.97
Rot. Bonds7

About 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid

2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid (PubChem CID 14851228) has the molecular formula C12H15BrO6S and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
PubChem CID14851228
Molecular FormulaC12H15BrO6S
Molecular Weight367.22 g/mol
Exact Mass365.98
IUPAC Name2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
SMILESCCS(=O)(=O)c1ccc(C(=O)O)c(Br)c1OCCOC
InChIInChI=1S/C12H15BrO6S/c1-3-20(16,17)9-5-4-8(12(14)15)10(13)11(9)19-7-6-18-2/h4-5H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyOOZCGUAYXHWVNL-UHFFFAOYSA-N
XLogP1.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212
2-chloro-4-ethylsulfonyl-3-methylbenzoic acid
CID 86213592
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid
CID 142625424
2-chloro-4-ethylsulfonyl-3-(2,2,3,3-tetrafluoropropoxy)benzoic acid
CID 23505219
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid (CID 14851228) is 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid is CCS(=O)(=O)c1ccc(C(=O)O)c(Br)c1OCCOC.
What is the InChIKey of 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid?
The InChIKey is OOZCGUAYXHWVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO6S/c1-3-20(16,17)9-5-4-8(12(14)15)10(13)11(9)19-7-6-18-2/h4-5H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid?
2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid has a molecular weight of 367.22 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 14851228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).