(2,4,5-triphosphonophenyl)phosphonic acid

C6H10O12P4 — CID 59806858

IUPAC(2,4,5-triphosphonophenyl)phosphonic acid
SMILESO=P(O)(O)c1cc(P(=O)(O)O)c(P(=O)(O)O)cc1P(=O)(O)O
InChIInChI=1S/C6H10O12P4/c7-19(8,9)3-1-4(20(10,11)12)6(22(16,17)18)2-5(3)21(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyUTJVJKBIVFVMJB-UHFFFAOYSA-N
MW398.03 g/mol
LogP-3.10
Rot. Bonds4

About (2,4,5-triphosphonophenyl)phosphonic acid

(2,4,5-triphosphonophenyl)phosphonic acid (PubChem CID 59806858) has the molecular formula C6H10O12P4 and a molecular weight of 398.03 g/mol. Its IUPAC name is (2,4,5-triphosphonophenyl)phosphonic acid.

Molecular Properties

Compound Name(2,4,5-triphosphonophenyl)phosphonic acid
PubChem CID59806858
Molecular FormulaC6H10O12P4
Molecular Weight398.03 g/mol
Exact Mass397.91
IUPAC Name(2,4,5-triphosphonophenyl)phosphonic acid
SMILESO=P(O)(O)c1cc(P(=O)(O)O)c(P(=O)(O)O)cc1P(=O)(O)O
InChIInChI=1S/C6H10O12P4/c7-19(8,9)3-1-4(20(10,11)12)6(22(16,17)18)2-5(3)21(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKeyUTJVJKBIVFVMJB-UHFFFAOYSA-N
XLogP-3.10
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.03
LogP ≤ 5-3.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phosphonophenyl)phosphonic acid
CID 13318949
(5-hydroxy-2,3,4-trimethylphenyl)phosphonic acid
CID 141279852
(2-dichlorooxyphosphorylphenyl)phosphonic acid
CID 88776757
[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
CID 22955637
2-phosphonoterephthalic acid
CID 11708570
(2,5-diethylphenyl)phosphonic acid
CID 22104808
(3-hydroxy-5-phosphonophenyl)phosphonic acid
CID 141049038
(2-methylphenyl)phosphonic acid;dihydrochloride
CID 70471914
(3-amino-5-phosphononaphthalen-1-yl)phosphonic acid
CID 54467399
disodium;(2-amino-5-bromophenyl)phosphonic acid;hydride
CID 173176217
(7-chloro-2-oxo-1H-quinolin-3-yl)phosphonic acid
CID 10945159
(3-chloro-2,6-diphosphonophenyl)phosphonic acid
CID 135223283

Frequently Asked Questions

What is the IUPAC name of (2,4,5-triphosphonophenyl)phosphonic acid?
The IUPAC name of (2,4,5-triphosphonophenyl)phosphonic acid (CID 59806858) is (2,4,5-triphosphonophenyl)phosphonic acid.
What is the SMILES notation for (2,4,5-triphosphonophenyl)phosphonic acid?
The canonical SMILES for (2,4,5-triphosphonophenyl)phosphonic acid is O=P(O)(O)c1cc(P(=O)(O)O)c(P(=O)(O)O)cc1P(=O)(O)O.
What is the InChIKey of (2,4,5-triphosphonophenyl)phosphonic acid?
The InChIKey is UTJVJKBIVFVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O12P4/c7-19(8,9)3-1-4(20(10,11)12)6(22(16,17)18)2-5(3)21(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18).
What are the key properties of (2,4,5-triphosphonophenyl)phosphonic acid?
(2,4,5-triphosphonophenyl)phosphonic acid has a molecular weight of 398.03 g/mol, XLogP of -3.10, 4 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-triphosphonophenyl)phosphonic acid is sourced from PubChem (CID 59806858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).