3-chlorophthalic acid;phthalic acid

C16H11ClO8 — CID 174649164

IUPAC3-chlorophthalic acid;phthalic acid
SMILESO=C(O)c1cccc(Cl)c1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H5ClO4.C8H6O4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyGDRBVMWIOJKZRN-UHFFFAOYSA-N
MW366.71 g/mol
LogP2.82
Rot. Bonds4

About 3-chlorophthalic acid;phthalic acid

3-chlorophthalic acid;phthalic acid (PubChem CID 174649164) has the molecular formula C16H11ClO8 and a molecular weight of 366.71 g/mol. Its IUPAC name is 3-chlorophthalic acid;phthalic acid.

Molecular Properties

Compound Name3-chlorophthalic acid;phthalic acid
PubChem CID174649164
Molecular FormulaC16H11ClO8
Molecular Weight366.71 g/mol
Exact Mass366.01
IUPAC Name3-chlorophthalic acid;phthalic acid
SMILESO=C(O)c1cccc(Cl)c1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H5ClO4.C8H6O4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12)
InChIKeyGDRBVMWIOJKZRN-UHFFFAOYSA-N
XLogP2.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-2-hydroxybenzoyl)benzoic acid
CID 15932724
benzoyl 2-chlorobenzoate;3-chlorophthalic acid
CID 174368233
CID 11251659
CID 11251659
2-chloro-6-(hydrazinecarbonyl)benzoic acid
CID 169146533
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949
1,4-dichlorobenzene;phthalic acid
CID 146444395
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 3-chlorophthalic acid;phthalic acid?
The IUPAC name of 3-chlorophthalic acid;phthalic acid (CID 174649164) is 3-chlorophthalic acid;phthalic acid.
What is the SMILES notation for 3-chlorophthalic acid;phthalic acid?
The canonical SMILES for 3-chlorophthalic acid;phthalic acid is O=C(O)c1cccc(Cl)c1C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 3-chlorophthalic acid;phthalic acid?
The InChIKey is GDRBVMWIOJKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO4.C8H6O4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3H,(H,10,11)(H,12,13);1-4H,(H,9,10)(H,11,12).
What are the key properties of 3-chlorophthalic acid;phthalic acid?
3-chlorophthalic acid;phthalic acid has a molecular weight of 366.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorophthalic acid;phthalic acid is sourced from PubChem (CID 174649164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).