benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid

C28H20O12 — CID 157108272

IUPACbenzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2ccccc2c1C(=O)O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H8O4.2C8H6O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-6H,(H,13,14)(H,15,16);2*1-4H,(H,9,10)(H,11,12)
InChIKeyAGOAOVQKZJWECT-UHFFFAOYSA-N
MW548.46 g/mol
LogP4.40
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid

benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid (PubChem CID 157108272) has the molecular formula C28H20O12 and a molecular weight of 548.46 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
PubChem CID157108272
Molecular FormulaC28H20O12
Molecular Weight548.46 g/mol
Exact Mass548.10
IUPAC Namebenzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2ccccc2c1C(=O)O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H8O4.2C8H6O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-6H,(H,13,14)(H,15,16);2*1-4H,(H,9,10)(H,11,12)
InChIKeyAGOAOVQKZJWECT-UHFFFAOYSA-N
XLogP4.40
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
naphthalene-1,2-dicarboxylic acid;naphthalene-1,4-dicarboxylic acid
CID 158292853
hydrazine;naphthalene-1,2-dicarboxylic acid
CID 19968700
2-[(3-carboxyphenyl)carbamoyl]naphthalene-1-carboxylic acid
CID 163959565
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
heptanedioic acid;naphthalene-1,2-dicarboxylic acid
CID 70413423
4-[1-[2-(2,4-dicarboxyphenyl)naphthalene-1-carbonyl]naphthalen-2-yl]benzene-1,3-dicarboxylic acid
CID 139980510
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid (CID 157108272) is benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2ccccc2c1C(=O)O.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid?
The InChIKey is AGOAOVQKZJWECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.2C8H6O4/c13-11(14)9-6-5-7-3-1-2-4-8(7)10(9)12(15)16;9-7(10)5-1-2-6(4-3-5)8(11)12;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-6H,(H,13,14)(H,15,16);2*1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid?
benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid has a molecular weight of 548.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;naphthalene-1,2-dicarboxylic acid;terephthalic acid is sourced from PubChem (CID 157108272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).