3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid

C10H10Cl2O4 — CID 170823809

IUPAC3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
SMILESO=C(O)C(O)C(O)c1ccc(Cl)c(CCl)c1
InChIInChI=1S/C10H10Cl2O4/c11-4-6-3-5(1-2-7(6)12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeyFJMBDKOEIASCBA-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.56
Rot. Bonds4

About 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid

3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid (PubChem CID 170823809) has the molecular formula C10H10Cl2O4 and a molecular weight of 265.09 g/mol. Its IUPAC name is 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
PubChem CID170823809
Molecular FormulaC10H10Cl2O4
Molecular Weight265.09 g/mol
Exact Mass264.00
IUPAC Name3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
SMILESO=C(O)C(O)C(O)c1ccc(Cl)c(CCl)c1
InChIInChI=1S/C10H10Cl2O4/c11-4-6-3-5(1-2-7(6)12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeyFJMBDKOEIASCBA-UHFFFAOYSA-N
XLogP1.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824279
3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170827885
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
3-(4-acetyl-3-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824284
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
CID 170824666
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
3-(6-chloro-3-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823447
3-[3-(carboxymethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824264

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid (CID 170823809) is 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid is O=C(O)C(O)C(O)c1ccc(Cl)c(CCl)c1.
What is the InChIKey of 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid?
The InChIKey is FJMBDKOEIASCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4/c11-4-6-3-5(1-2-7(6)12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16).
What are the key properties of 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid?
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid has a molecular weight of 265.09 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).