2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid

C11H11ClO5 — CID 135740852

IUPAC2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1cccc(C(O)C(=O)O)c1O
InChIInChI=1S/C11H11ClO5/c1-5(13)8(12)6-3-2-4-7(9(6)14)10(15)11(16)17/h2-4,8,10,14-15H,1H3,(H,16,17)
InChIKeyBOWYNOIVAOHEFF-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.38
Rot. Bonds4

About 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid

2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (PubChem CID 135740852) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
PubChem CID135740852
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1cccc(C(O)C(=O)O)c1O
InChIInChI=1S/C11H11ClO5/c1-5(13)8(12)6-3-2-4-7(9(6)14)10(15)11(16)17/h2-4,8,10,14-15H,1H3,(H,16,17)
InChIKeyBOWYNOIVAOHEFF-UHFFFAOYSA-N
XLogP1.38
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-chloro-2-oxopropyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657321
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
2-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015
2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
CID 134657203
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
3-(1-chloro-2-oxopropyl)-2-hydroxybenzenecarboximidamide
CID 175298497
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
2-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (CID 135740852) is 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1cccc(C(O)C(=O)O)c1O.
What is the InChIKey of 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The InChIKey is BOWYNOIVAOHEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-5(13)8(12)6-3-2-4-7(9(6)14)10(15)11(16)17/h2-4,8,10,14-15H,1H3,(H,16,17).
What are the key properties of 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid has a molecular weight of 258.66 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).