3,5-dihydroxy-4-phosphonooxybenzoic acid

C7H7O8P — CID 69225554

IUPAC3,5-dihydroxy-4-phosphonooxybenzoic acid
SMILESO=C(O)c1cc(O)c(OP(=O)(O)O)c(O)c1
InChIInChI=1S/C7H7O8P/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H2,12,13,14)
InChIKeyKNIFGXYDRJKPRY-UHFFFAOYSA-N
MW250.10 g/mol
LogP0.27
Rot. Bonds3

About 3,5-dihydroxy-4-phosphonooxybenzoic acid

3,5-dihydroxy-4-phosphonooxybenzoic acid (PubChem CID 69225554) has the molecular formula C7H7O8P and a molecular weight of 250.10 g/mol. Its IUPAC name is 3,5-dihydroxy-4-phosphonooxybenzoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-phosphonooxybenzoic acid
PubChem CID69225554
Molecular FormulaC7H7O8P
Molecular Weight250.10 g/mol
Exact Mass249.99
IUPAC Name3,5-dihydroxy-4-phosphonooxybenzoic acid
SMILESO=C(O)c1cc(O)c(OP(=O)(O)O)c(O)c1
InChIInChI=1S/C7H7O8P/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H2,12,13,14)
InChIKeyKNIFGXYDRJKPRY-UHFFFAOYSA-N
XLogP0.27
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3,5-dihydroxybenzoic acid
CID 55283148
3,4,5-trihydroxybenzoic acid
CID 370
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
CID 162952851
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
4-amino-3,5-dihydroxybenzoic acid
CID 51346171
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-phosphonooxybenzoic acid?
The IUPAC name of 3,5-dihydroxy-4-phosphonooxybenzoic acid (CID 69225554) is 3,5-dihydroxy-4-phosphonooxybenzoic acid.
What is the SMILES notation for 3,5-dihydroxy-4-phosphonooxybenzoic acid?
The canonical SMILES for 3,5-dihydroxy-4-phosphonooxybenzoic acid is O=C(O)c1cc(O)c(OP(=O)(O)O)c(O)c1.
What is the InChIKey of 3,5-dihydroxy-4-phosphonooxybenzoic acid?
The InChIKey is KNIFGXYDRJKPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O8P/c8-4-1-3(7(10)11)2-5(9)6(4)15-16(12,13)14/h1-2,8-9H,(H,10,11)(H2,12,13,14).
What are the key properties of 3,5-dihydroxy-4-phosphonooxybenzoic acid?
3,5-dihydroxy-4-phosphonooxybenzoic acid has a molecular weight of 250.10 g/mol, XLogP of 0.27, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-phosphonooxybenzoic acid is sourced from PubChem (CID 69225554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).