2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid

C11H13BrO6S2 — CID 43807983

IUPAC2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
SMILESCCS(=O)(=O)CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO6S2/c1-2-19(15,16)5-6-20(17,18)8-3-4-10(12)9(7-8)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyMYHMKDBJUXMWKD-UHFFFAOYSA-N
MW385.26 g/mol
LogP1.36
Rot. Bonds6

About 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid

2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid (PubChem CID 43807983) has the molecular formula C11H13BrO6S2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
PubChem CID43807983
Molecular FormulaC11H13BrO6S2
Molecular Weight385.26 g/mol
Exact Mass383.93
IUPAC Name2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
SMILESCCS(=O)(=O)CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO6S2/c1-2-19(15,16)5-6-20(17,18)8-3-4-10(12)9(7-8)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyMYHMKDBJUXMWKD-UHFFFAOYSA-N
XLogP1.36
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621
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CID 113473596
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331
2-bromo-5-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323148
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43323158
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
CID 43140612

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid?
The IUPAC name of 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid (CID 43807983) is 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid is CCS(=O)(=O)CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid?
The InChIKey is MYHMKDBJUXMWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO6S2/c1-2-19(15,16)5-6-20(17,18)8-3-4-10(12)9(7-8)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid?
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid has a molecular weight of 385.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid is sourced from PubChem (CID 43807983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).