4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid

C10H8F2O8 — CID 54459216

IUPAC4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid
SMILESO=C(O)c1c(F)c(C(O)O)c(C(O)O)c(F)c1C(=O)O
InChIInChI=1S/C10H8F2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h7-8,13-16H,(H,17,18)(H,19,20)
InChIKeyXAKMEQQHMUBWSD-UHFFFAOYSA-N
MW294.16 g/mol
LogP-0.67
Rot. Bonds4

About 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid

4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid (PubChem CID 54459216) has the molecular formula C10H8F2O8 and a molecular weight of 294.16 g/mol. Its IUPAC name is 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid.

Molecular Properties

Compound Name4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid
PubChem CID54459216
Molecular FormulaC10H8F2O8
Molecular Weight294.16 g/mol
Exact Mass294.02
IUPAC Name4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid
SMILESO=C(O)c1c(F)c(C(O)O)c(C(O)O)c(F)c1C(=O)O
InChIInChI=1S/C10H8F2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h7-8,13-16H,(H,17,18)(H,19,20)
InChIKeyXAKMEQQHMUBWSD-UHFFFAOYSA-N
XLogP-0.67
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Pyromellitic Acid
CID 6961
Mellitic Acid
CID 2334
Benzenepentacarboxylic Acid
CID 15314
1,2,4-Benzenetricarboxylic acid, ester with 1,2-ethanediol
CID 117120
2,4,5,6-Tetramethylbenzene-1,3-dicarboxylic acid
CID 54077888
3-(Trifluoromethyl)benzene-1,2,4,5-tetracarboxylic acid
CID 21888864
3,5-Difluoro-2,4,6-trimethylbenzoic acid
CID 223119
2,2',5,5',6,6'-Hexafluoro[1,1'-biphenyl]-3,3',4,4'-tetracarboxylic acid
CID 298211
Benzene-1,2,4-tricarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 44153349
2,4,6-Trimethyl-1,3,5-benzenetricarboxylic acid
CID 2752043
Trimethylgallussaure
CID 15920198
Bis(2-hydroxyethyl) terephthalic acid
CID 21863479

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid?
The IUPAC name of 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid (CID 54459216) is 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid.
What is the SMILES notation for 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid?
The canonical SMILES for 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid is O=C(O)c1c(F)c(C(O)O)c(C(O)O)c(F)c1C(=O)O.
What is the InChIKey of 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid?
The InChIKey is XAKMEQQHMUBWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O8/c11-5-1(7(13)14)2(8(15)16)6(12)4(10(19)20)3(5)9(17)18/h7-8,13-16H,(H,17,18)(H,19,20).
What are the key properties of 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid?
4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid has a molecular weight of 294.16 g/mol, XLogP of -0.67, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(dihydroxymethyl)-3,6-difluorophthalic acid is sourced from PubChem (CID 54459216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).