4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid

C10H9ClO6 — CID 170824222

IUPAC4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)C(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClO6/c11-6-3-4(9(14)15)1-2-5(6)7(12)8(13)10(16)17/h1-3,7-8,12-13H,(H,14,15)(H,16,17)
InChIKeyUVMJAQYORKUFJC-UHFFFAOYSA-N
MW260.63 g/mol
LogP0.52
Rot. Bonds4

About 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid

4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid (PubChem CID 170824222) has the molecular formula C10H9ClO6 and a molecular weight of 260.63 g/mol. Its IUPAC name is 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
PubChem CID170824222
Molecular FormulaC10H9ClO6
Molecular Weight260.63 g/mol
Exact Mass260.01
IUPAC Name4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)C(=O)O)c(Cl)c1
InChIInChI=1S/C10H9ClO6/c11-6-3-4(9(14)15)1-2-5(6)7(12)8(13)10(16)17/h1-3,7-8,12-13H,(H,14,15)(H,16,17)
InChIKeyUVMJAQYORKUFJC-UHFFFAOYSA-N
XLogP0.52
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823843
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
CID 171868426
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
CID 159794787
2-(2-carboxy-1,2-dihydroxyethyl)-5-methylbenzoic acid
CID 170824270
3-chloro-4-iodobenzoic acid
CID 18953341
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
3-(2-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823546
2-(dihydroxymethyl)terephthalic acid
CID 5246334

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid?
The IUPAC name of 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid (CID 170824222) is 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid?
The canonical SMILES for 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid is O=C(O)c1ccc(C(O)C(O)C(=O)O)c(Cl)c1.
What is the InChIKey of 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid?
The InChIKey is UVMJAQYORKUFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO6/c11-6-3-4(9(14)15)1-2-5(6)7(12)8(13)10(16)17/h1-3,7-8,12-13H,(H,14,15)(H,16,17).
What are the key properties of 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid?
4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid has a molecular weight of 260.63 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid is sourced from PubChem (CID 170824222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).