2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid

C12H13BrO4S — CID 113371518

IUPAC2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
SMILESCC(C)(CSc1ccc(Br)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H13BrO4S/c1-12(2,11(16)17)6-18-7-3-4-9(13)8(5-7)10(14)15/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAHLMVOCAEZYZLG-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.35
Rot. Bonds5

About 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid

2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid (PubChem CID 113371518) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
PubChem CID113371518
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
SMILESCC(C)(CSc1ccc(Br)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H13BrO4S/c1-12(2,11(16)17)6-18-7-3-4-9(13)8(5-7)10(14)15/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAHLMVOCAEZYZLG-UHFFFAOYSA-N
XLogP3.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
CID 106704481
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
2-bromo-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371512
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
3-(4-ethoxyphenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 116853029
2,2-dimethyl-3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116853054
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid (CID 113371518) is 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid is CC(C)(CSc1ccc(Br)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid?
The InChIKey is AHLMVOCAEZYZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-12(2,11(16)17)6-18-7-3-4-9(13)8(5-7)10(14)15/h3-5H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid?
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid has a molecular weight of 333.20 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid is sourced from PubChem (CID 113371518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).