5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid

C15H9ClO6 — CID 53228361

IUPAC5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Cl)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H9ClO6/c16-12-5-8(3-11(6-12)15(21)22)7-1-9(13(17)18)4-10(2-7)14(19)20/h1-6H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJRQKHUBLQVOQDW-UHFFFAOYSA-N
MW320.68 g/mol
LogP3.10
Rot. Bonds4

About 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid

5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid (PubChem CID 53228361) has the molecular formula C15H9ClO6 and a molecular weight of 320.68 g/mol. Its IUPAC name is 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
PubChem CID53228361
Molecular FormulaC15H9ClO6
Molecular Weight320.68 g/mol
Exact Mass320.01
IUPAC Name5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Cl)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H9ClO6/c16-12-5-8(3-11(6-12)15(21)22)7-1-9(13(17)18)4-10(2-7)14(19)20/h1-6H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyJRQKHUBLQVOQDW-UHFFFAOYSA-N
XLogP3.10
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
4-(3-carboxy-5-chlorophenyl)thiophene-2-carboxylic acid
CID 53226840
3-chloro-5-(3-hydroxyphenyl)benzoic acid
CID 53224975
3-chloro-5-(furan-3-yl)benzoic acid
CID 107957228
3-chloro-5-naphthalen-2-ylbenzoic acid
CID 53226810
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
3-chloro-5-(5-chlorothiophen-2-yl)benzoic acid
CID 107957397
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
CID 114020598
3-chloro-5-(3-methylsulfanylphenyl)benzoic acid
CID 53226408
3-chloro-5-(3-methoxyphenyl)benzoic acid
CID 53225426

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid (CID 53228361) is 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Cl)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is JRQKHUBLQVOQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO6/c16-12-5-8(3-11(6-12)15(21)22)7-1-9(13(17)18)4-10(2-7)14(19)20/h1-6H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid?
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 320.68 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 53228361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).