3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid

C12H15BrO5S — CID 66114579

IUPAC3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C12H15BrO5S/c1-9(7-12(14)15)19(16,17)6-5-18-11-4-2-3-10(13)8-11/h2-4,8-9H,5-7H2,1H3,(H,14,15)
InChIKeyCOOIEXSIZXTABR-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.11
Rot. Bonds7

About 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid

3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid (PubChem CID 66114579) has the molecular formula C12H15BrO5S and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
PubChem CID66114579
Molecular FormulaC12H15BrO5S
Molecular Weight351.22 g/mol
Exact Mass349.98
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C12H15BrO5S/c1-9(7-12(14)15)19(16,17)6-5-18-11-4-2-3-10(13)8-11/h2-4,8-9H,5-7H2,1H3,(H,14,15)
InChIKeyCOOIEXSIZXTABR-UHFFFAOYSA-N
XLogP2.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-phenoxyethylsulfonyl)butanoic acid
CID 66113224
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
4-(3-bromophenoxy)-2-methyl-1-phenylbutan-1-one
CID 104845024
3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
CID 62821216
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
2-[2-(3-bromophenoxy)ethylsulfonyl]ethanamine
CID 28918551
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid (CID 66114579) is 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)CCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid?
The InChIKey is COOIEXSIZXTABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5S/c1-9(7-12(14)15)19(16,17)6-5-18-11-4-2-3-10(13)8-11/h2-4,8-9H,5-7H2,1H3,(H,14,15).
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid?
3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid has a molecular weight of 351.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid is sourced from PubChem (CID 66114579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).