[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid

C8H12O8P2 — CID 102313715

IUPAC[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(CP(=O)(O)O)c(O)c1O
InChIInChI=1S/C8H12O8P2/c9-7-5(3-17(11,12)13)1-2-6(8(7)10)4-18(14,15)16/h1-2,9-10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyHQRALSSBAQSWLV-UHFFFAOYSA-N
MW298.12 g/mol
LogP0.45
Rot. Bonds4

About [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid

[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid (PubChem CID 102313715) has the molecular formula C8H12O8P2 and a molecular weight of 298.12 g/mol. Its IUPAC name is [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
PubChem CID102313715
Molecular FormulaC8H12O8P2
Molecular Weight298.12 g/mol
Exact Mass298.00
IUPAC Name[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc(CP(=O)(O)O)c(O)c1O
InChIInChI=1S/C8H12O8P2/c9-7-5(3-17(11,12)13)1-2-6(8(7)10)4-18(14,15)16/h1-2,9-10H,3-4H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyHQRALSSBAQSWLV-UHFFFAOYSA-N
XLogP0.45
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.12
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
CID 10247916
[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 102099727
(2-ethylphenyl)methylphosphonic acid
CID 70598773
[3-(2-ethylbutanoyl)-2-hydroxyphenyl]methylphosphonic acid
CID 67236891
[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 88617789
(2-chlorophenyl)methylphosphonic acid
CID 23356121
2-[2-(phosphonomethyl)phenyl]acetic acid
CID 19803397
(2-fluorophenyl)methylphosphonic acid
CID 14926086
benzene-1,4-diol;phosphoric acid
CID 87092335
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid
CID 14295338
[4-[[bis(2-hydroxyethyl)amino]methyl]-2-(phosphonomethyl)phenyl]methylphosphonic acid
CID 155789741

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid?
The IUPAC name of [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid (CID 102313715) is [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid.
What is the SMILES notation for [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid?
The canonical SMILES for [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid is O=P(O)(O)Cc1ccc(CP(=O)(O)O)c(O)c1O.
What is the InChIKey of [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid?
The InChIKey is HQRALSSBAQSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O8P2/c9-7-5(3-17(11,12)13)1-2-6(8(7)10)4-18(14,15)16/h1-2,9-10H,3-4H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid?
[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid has a molecular weight of 298.12 g/mol, XLogP of 0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid is sourced from PubChem (CID 102313715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).