2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid

C11H11ClO4S — CID 134657587

IUPAC2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(S)ccc1C(O)C(=O)O
InChIInChI=1S/C11H11ClO4S/c12-5-7(13)3-6-4-8(17)1-2-9(6)10(14)11(15)16/h1-2,4,10,14,17H,3,5H2,(H,15,16)
InChIKeyIALBJDVEUFINMC-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.44
Rot. Bonds5

About 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid

2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 134657587) has the molecular formula C11H11ClO4S and a molecular weight of 274.73 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
PubChem CID134657587
Molecular FormulaC11H11ClO4S
Molecular Weight274.73 g/mol
Exact Mass274.01
IUPAC Name2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(CCl)Cc1cc(S)ccc1C(O)C(=O)O
InChIInChI=1S/C11H11ClO4S/c12-5-7(13)3-6-4-8(17)1-2-9(6)10(14)11(15)16/h1-2,4,10,14,17H,3,5H2,(H,15,16)
InChIKeyIALBJDVEUFINMC-UHFFFAOYSA-N
XLogP1.44
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.44
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-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721
2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
CID 134656543
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
CID 134657772
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid (CID 134657587) is 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid is O=C(CCl)Cc1cc(S)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is IALBJDVEUFINMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c12-5-7(13)3-6-4-8(17)1-2-9(6)10(14)11(15)16/h1-2,4,10,14,17H,3,5H2,(H,15,16).
What are the key properties of 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid?
2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 274.73 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-oxopropyl)-4-sulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).