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

C5H15O8P — CID 71365604

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILESO=P(O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.H3O4P/c6-1-5(2-7,3-8)4-9;1-5(2,3)4/h6-9H,1-4H2;(H3,1,2,3,4)
InChIKeyBWCQUVUKWGCJCE-UHFFFAOYSA-N
MW234.14 g/mol
LogP-2.99
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 71365604) has the molecular formula C5H15O8P and a molecular weight of 234.14 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 CID71365604
Molecular FormulaC5H15O8P
Molecular Weight234.14 g/mol
Exact Mass234.05
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
SMILESO=P(O)(O)O.OCC(CO)(CO)CO
InChIInChI=1S/C5H12O4.H3O4P/c6-1-5(2-7,3-8)4-9;1-5(2,3)4/h6-9H,1-4H2;(H3,1,2,3,4)
InChIKeyBWCQUVUKWGCJCE-UHFFFAOYSA-N
XLogP-2.99
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.14
LogP ≤ 5-2.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1,3-propanediol phosphate
CID 21409654
2-Hydroxy-5,5-bis(hydroxymethyl)-1,3,2-dioxaphosphinane 2-oxide
CID 130124961
2,2-Bis(hydroxymethyl)propane-1,3-diol;phosphorothious acid
CID 173135
Ethane-1,2-diylbis(phosphonic acid)--2,2-bis(hydroxymethyl)propane-1,3-diol (1/1)
CID 6455593
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
CID 18398370
Pentaerythritol bisphosphorate
CID 21881703
[3-Hydroxy-2,2-bis(hydroxymethyl)-1-phosphonooxypropyl]phosphonic acid
CID 54413545
Pentaerythritol diphosphate
CID 54417192
Pentaerythritol dichlorophosphate
CID 151981895
2,2-Dimethylpropane-1,3-diol;phosphoric acid
CID 71323687
2,2-Bis(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 170843369
2-Hydroxymethyl-1,3-propanediol-2-phosphonic acid
CID 86204251

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 71365604) 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.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;phosphoric acid?
The InChIKey is BWCQUVUKWGCJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4.H3O4P/c6-1-5(2-7,3-8)4-9;1-5(2,3)4/h6-9H,1-4H2;(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 234.14 g/mol, XLogP of -2.99, 4 rotatable bonds, 7 hydrogen bond donors, and 5 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 71365604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).