2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid

C11H11BrO4S — CID 134657561

IUPAC2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1c(S)cccc1C(O)C(=O)O
InChIInChI=1S/C11H11BrO4S/c12-5-6(13)4-8-7(10(14)11(15)16)2-1-3-9(8)17/h1-3,10,14,17H,4-5H2,(H,15,16)
InChIKeyNXYCWKCXULACSX-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.60
Rot. Bonds5

About 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid

2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 134657561) has the molecular formula C11H11BrO4S and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
PubChem CID134657561
Molecular FormulaC11H11BrO4S
Molecular Weight319.18 g/mol
Exact Mass317.96
IUPAC Name2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1c(S)cccc1C(O)C(=O)O
InChIInChI=1S/C11H11BrO4S/c12-5-6(13)4-8-7(10(14)11(15)16)2-1-3-9(8)17/h1-3,10,14,17H,4-5H2,(H,15,16)
InChIKeyNXYCWKCXULACSX-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromo-2-oxopropyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657293
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135740885
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135741065
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657497
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
1-bromo-3-(2-bromo-3-sulfanylphenyl)propan-2-one
CID 130934981
2-[2-(3-chloro-2-oxopropyl)-3-methoxyphenyl]-2-hydroxyacetic acid
CID 135740943
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 135741037

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid (CID 134657561) is 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid is O=C(CBr)Cc1c(S)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is NXYCWKCXULACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4S/c12-5-6(13)4-8-7(10(14)11(15)16)2-1-3-9(8)17/h1-3,10,14,17H,4-5H2,(H,15,16).
What are the key properties of 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid?
2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 319.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).