sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid

C15H18NaO4P — CID 174415637

IUPACsodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid
SMILESCC(C)c1ccc(-c2[c-]cccc2)cc1.O=P(O)(O)O.[Na+]
InChIInChI=1S/C15H15.Na.H3O4P/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;;1-5(2,3)4/h3-6,8-12H,1-2H3;;(H3,1,2,3,4)/q-1;+1;
InChIKeyNRDQFRKAUPIXBM-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.35
Rot. Bonds2

About sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid

sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid (PubChem CID 174415637) has the molecular formula C15H18NaO4P and a molecular weight of 316.27 g/mol. Its IUPAC name is sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid.

Molecular Properties

Compound Namesodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid
PubChem CID174415637
Molecular FormulaC15H18NaO4P
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Namesodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid
SMILESCC(C)c1ccc(-c2[c-]cccc2)cc1.O=P(O)(O)O.[Na+]
InChIInChI=1S/C15H15.Na.H3O4P/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;;1-5(2,3)4/h3-6,8-12H,1-2H3;;(H3,1,2,3,4)/q-1;+1;
InChIKeyNRDQFRKAUPIXBM-UHFFFAOYSA-N
XLogP0.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid?
The IUPAC name of sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid (CID 174415637) is sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid.
What is the SMILES notation for sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid?
The canonical SMILES for sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid is CC(C)c1ccc(-c2[c-]cccc2)cc1.O=P(O)(O)O.[Na+].
What is the InChIKey of sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid?
The InChIKey is NRDQFRKAUPIXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15.Na.H3O4P/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;;1-5(2,3)4/h3-6,8-12H,1-2H3;;(H3,1,2,3,4)/q-1;+1;.
What are the key properties of sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid?
sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid has a molecular weight of 316.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-phenyl-4-propan-2-ylbenzene;phosphoric acid is sourced from PubChem (CID 174415637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).