bis(1-phenylpropane-1,1-diol);phosphoric acid

C18H36O20P4 — CID 175284612

IUPACbis(1-phenylpropane-1,1-diol);phosphoric acid
SMILESCCC(O)(O)c1ccccc1.CCC(O)(O)c1ccccc1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C9H12O2.4H3O4P/c2*1-2-9(10,11)8-6-4-3-5-7-8;4*1-5(2,3)4/h2*3-7,10-11H,2H2,1H3;4*(H3,1,2,3,4)
InChIKeyPOCYYLKUDHYXIG-UHFFFAOYSA-N
MW696.36 g/mol
LogP-1.25
Rot. Bonds4

About bis(1-phenylpropane-1,1-diol);phosphoric acid

bis(1-phenylpropane-1,1-diol);phosphoric acid (PubChem CID 175284612) has the molecular formula C18H36O20P4 and a molecular weight of 696.36 g/mol. Its IUPAC name is bis(1-phenylpropane-1,1-diol);phosphoric acid.

Molecular Properties

Compound Namebis(1-phenylpropane-1,1-diol);phosphoric acid
PubChem CID175284612
Molecular FormulaC18H36O20P4
Molecular Weight696.36 g/mol
Exact Mass696.08
IUPAC Namebis(1-phenylpropane-1,1-diol);phosphoric acid
SMILESCCC(O)(O)c1ccccc1.CCC(O)(O)c1ccccc1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/2C9H12O2.4H3O4P/c2*1-2-9(10,11)8-6-4-3-5-7-8;4*1-5(2,3)4/h2*3-7,10-11H,2H2,1H3;4*(H3,1,2,3,4)
InChIKeyPOCYYLKUDHYXIG-UHFFFAOYSA-N
XLogP-1.25
TPSA391.96 Ų
H-Bond Donors16
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
aniline;1-phenylpropane-1,1-diol
CID 159835517
1-phenylpropane-1,1-diol;tetrakis(hydroxymethyl)phosphanium
CID 174332580
4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
CID 174730907
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
azepan-2-one;1-phenylpropane-1,1-diol
CID 174768903
4-hydroxy-1,1,1,4-tetraphenylhexan-2-one
CID 13396368
bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride
CID 174798062
(2-hydroxy-2-phenyl-2-phosphonoethyl)-trimethylazanium
CID 70288650
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914

Frequently Asked Questions

What is the IUPAC name of bis(1-phenylpropane-1,1-diol);phosphoric acid?
The IUPAC name of bis(1-phenylpropane-1,1-diol);phosphoric acid (CID 175284612) is bis(1-phenylpropane-1,1-diol);phosphoric acid.
What is the SMILES notation for bis(1-phenylpropane-1,1-diol);phosphoric acid?
The canonical SMILES for bis(1-phenylpropane-1,1-diol);phosphoric acid is CCC(O)(O)c1ccccc1.CCC(O)(O)c1ccccc1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of bis(1-phenylpropane-1,1-diol);phosphoric acid?
The InChIKey is POCYYLKUDHYXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O2.4H3O4P/c2*1-2-9(10,11)8-6-4-3-5-7-8;4*1-5(2,3)4/h2*3-7,10-11H,2H2,1H3;4*(H3,1,2,3,4).
What are the key properties of bis(1-phenylpropane-1,1-diol);phosphoric acid?
bis(1-phenylpropane-1,1-diol);phosphoric acid has a molecular weight of 696.36 g/mol, XLogP of -1.25, 4 rotatable bonds, 16 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenylpropane-1,1-diol);phosphoric acid is sourced from PubChem (CID 175284612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).