2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid

C12H13BrO4S — CID 113371497

IUPAC2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
SMILESCC(C)OC(=O)CSc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrO4S/c1-7(2)17-11(14)6-18-8-3-4-10(13)9(5-8)12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyAWESPRPLQSCUKX-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.19
Rot. Bonds5

About 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid

2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid (PubChem CID 113371497) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
PubChem CID113371497
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
SMILESCC(C)OC(=O)CSc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H13BrO4S/c1-7(2)17-11(14)6-18-8-3-4-10(13)9(5-8)12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyAWESPRPLQSCUKX-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
CID 106704481
propan-2-yl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
CID 43301597
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
2-bromo-5-[(1-ethylpyrazol-4-yl)methylsulfanyl]benzoic acid
CID 113371472
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
propan-2-yl 2-(4-pentanoylphenyl)sulfanylacetate
CID 82164765
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid (CID 113371497) is 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid is CC(C)OC(=O)CSc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid?
The InChIKey is AWESPRPLQSCUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-7(2)17-11(14)6-18-8-3-4-10(13)9(5-8)12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid?
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid has a molecular weight of 333.20 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid is sourced from PubChem (CID 113371497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).