2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid

C13H17BrO5S — CID 103411648

IUPAC2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
SMILESCOCCOCCCS(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrO5S/c1-18-6-7-19-5-2-8-20(17)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyPVWQZYDCQXHKLJ-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.31
Rot. Bonds9

About 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid

2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid (PubChem CID 103411648) has the molecular formula C13H17BrO5S and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
PubChem CID103411648
Molecular FormulaC13H17BrO5S
Molecular Weight365.25 g/mol
Exact Mass364.00
IUPAC Name2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
SMILESCOCCOCCCS(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrO5S/c1-18-6-7-19-5-2-8-20(17)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyPVWQZYDCQXHKLJ-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 114015206
2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013349
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
CID 113371569
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
3-(4-bromophenyl)sulfinyl-N-(2-methoxyethyl)propan-1-amine
CID 64653443
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
2-amino-4-bromo-5-[2-(2-methoxyethoxy)ethylamino]benzoic acid
CID 114278303
2-[3-(2-methoxyethoxy)propylsulfinyl]acetic acid
CID 103411624
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
The IUPAC name of 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid (CID 103411648) is 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid is COCCOCCCS(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
The InChIKey is PVWQZYDCQXHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5S/c1-18-6-7-19-5-2-8-20(17)10-3-4-12(14)11(9-10)13(15)16/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid?
2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid is sourced from PubChem (CID 103411648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).