[[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid

C9H21O27P9 — CID 54139756

IUPAC[[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)c1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21O27P9/c10-37(11,12)7(38(13,14)15,39(16,17)18)4-1-5(8(40(19,20)21,41(22,23)24)42(25,26)27)3-6(2-4)9(43(28,29)30,44(31,32)33)45(34,35)36/h1-3H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)
InChIKeyOAGNMUYDSBAXNI-UHFFFAOYSA-N
MW840.01 g/mol
LogP-2.38
Rot. Bonds12

About [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid

[[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid (PubChem CID 54139756) has the molecular formula C9H21O27P9 and a molecular weight of 840.01 g/mol. Its IUPAC name is [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid
PubChem CID54139756
Molecular FormulaC9H21O27P9
Molecular Weight840.01 g/mol
Exact Mass839.79
IUPAC Name[[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)c1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21O27P9/c10-37(11,12)7(38(13,14)15,39(16,17)18)4-1-5(8(40(19,20)21,41(22,23)24)42(25,26)27)3-6(2-4)9(43(28,29)30,44(31,32)33)45(34,35)36/h1-3H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)
InChIKeyOAGNMUYDSBAXNI-UHFFFAOYSA-N
XLogP-2.38
TPSA517.77 Ų
H-Bond Donors18
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.01
LogP ≤ 5-2.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid?
The IUPAC name of [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid (CID 54139756) is [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid.
What is the SMILES notation for [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid?
The canonical SMILES for [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid is O=P(O)(O)C(c1cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)cc(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)c1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid?
The InChIKey is OAGNMUYDSBAXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O27P9/c10-37(11,12)7(38(13,14)15,39(16,17)18)4-1-5(8(40(19,20)21,41(22,23)24)42(25,26)27)3-6(2-4)9(43(28,29)30,44(31,32)33)45(34,35)36/h1-3H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36).
What are the key properties of [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid?
[[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid has a molecular weight of 840.01 g/mol, XLogP of -2.38, 12 rotatable bonds, 18 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(triphosphonomethyl)phenyl]-diphosphonomethyl]phosphonic acid is sourced from PubChem (CID 54139756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).