4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid

C13H17BrO6S — CID 103180851

IUPAC4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
SMILESCOCCCOCCS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrO6S/c1-19-5-2-6-20-7-8-21(17,18)12-9-10(13(15)16)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyYZPIXSZHTWCKTG-UHFFFAOYSA-N
MW381.24 g/mol
LogP1.97
Rot. Bonds9

About 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid

4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid (PubChem CID 103180851) has the molecular formula C13H17BrO6S and a molecular weight of 381.24 g/mol. Its IUPAC name is 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
PubChem CID103180851
Molecular FormulaC13H17BrO6S
Molecular Weight381.24 g/mol
Exact Mass379.99
IUPAC Name4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
SMILESCOCCCOCCS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H17BrO6S/c1-19-5-2-6-20-7-8-21(17,18)12-9-10(13(15)16)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKeyYZPIXSZHTWCKTG-UHFFFAOYSA-N
XLogP1.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
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

4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
CID 55052958
3-[3-(2-methoxyethoxy)propylsulfonyl]benzoic acid
CID 103409876
4-bromo-3-pent-4-ynylsulfonylbenzoic acid
CID 113374207
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
2-fluoro-5-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103179876
4-bromo-3-prop-2-ynylsulfonylbenzoic acid
CID 43141055
3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid (CID 103180851) is 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid is COCCCOCCS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
The InChIKey is YZPIXSZHTWCKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO6S/c1-19-5-2-6-20-7-8-21(17,18)12-9-10(13(15)16)3-4-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid?
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid has a molecular weight of 381.24 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 103180851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).