2-bromo-5-butylsulfonylbenzoic acid

C11H13BrO4S — CID 43140614

IUPAC2-bromo-5-butylsulfonylbenzoic acid
SMILESCCCCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO4S/c1-2-3-6-17(15,16)8-4-5-10(12)9(7-8)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyXOLBBFANKNYMMN-UHFFFAOYSA-N
MW321.19 g/mol
LogP2.72
Rot. Bonds5

About 2-bromo-5-butylsulfonylbenzoic acid

2-bromo-5-butylsulfonylbenzoic acid (PubChem CID 43140614) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is 2-bromo-5-butylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-butylsulfonylbenzoic acid
PubChem CID43140614
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name2-bromo-5-butylsulfonylbenzoic acid
SMILESCCCCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO4S/c1-2-3-6-17(15,16)8-4-5-10(12)9(7-8)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyXOLBBFANKNYMMN-UHFFFAOYSA-N
XLogP2.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-(3-methylsulfanylpropylsulfonyl)benzoic acid
CID 113473596
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64565907
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
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
3-butylsulfonylbenzoic acid
CID 43140519

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butylsulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-butylsulfonylbenzoic acid (CID 43140614) is 2-bromo-5-butylsulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-butylsulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-butylsulfonylbenzoic acid is CCCCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-butylsulfonylbenzoic acid?
The InChIKey is XOLBBFANKNYMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-2-3-6-17(15,16)8-4-5-10(12)9(7-8)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 2-bromo-5-butylsulfonylbenzoic acid?
2-bromo-5-butylsulfonylbenzoic acid has a molecular weight of 321.19 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butylsulfonylbenzoic acid is sourced from PubChem (CID 43140614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).