2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid

C5H24O20P4 — CID 170843369

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4H3O4P/c6-1-5(2-7,3-8)4-9;4*1-5(2,3)4/h6-9H,1-4H2;4*(H3,1,2,3,4)
InChIKeyOWUIHRJJAFMWRY-UHFFFAOYSA-N
MW528.12 g/mol
LogP-5.77
Rot. Bonds4

About 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid

2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid (PubChem CID 170843369) has the molecular formula C5H24O20P4 and a molecular weight of 528.12 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
PubChem CID170843369
Molecular FormulaC5H24O20P4
Molecular Weight528.12 g/mol
Exact Mass527.98
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILESO=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.4H3O4P/c6-1-5(2-7,3-8)4-9;4*1-5(2,3)4/h6-9H,1-4H2;4*(H3,1,2,3,4)
InChIKeyOWUIHRJJAFMWRY-UHFFFAOYSA-N
XLogP-5.77
TPSA391.96 Ų
H-Bond Donors16
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.12
LogP ≤ 5-5.77
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid (CID 170843369) is 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid is O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The InChIKey is OWUIHRJJAFMWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.4H3O4P/c6-1-5(2-7,3-8)4-9;4*1-5(2,3)4/h6-9H,1-4H2;4*(H3,1,2,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid has a molecular weight of 528.12 g/mol, XLogP of -5.77, 4 rotatable bonds, 16 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid is sourced from PubChem (CID 170843369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).