disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate

C13H19Na2O5P — CID 3038497

IUPACdisodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate
SMILESCC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2
InChIKeyLWYLQNWMSGFCOZ-UHFFFAOYSA-L
MW332.24 g/mol
LogP-3.88
Rot. Bonds6

About disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate

disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate (PubChem CID 3038497) has the molecular formula C13H19Na2O5P and a molecular weight of 332.24 g/mol. Its IUPAC name is disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate.

Molecular Properties

Compound Namedisodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate
PubChem CID3038497
Molecular FormulaC13H19Na2O5P
Molecular Weight332.24 g/mol
Exact Mass332.08
IUPAC Namedisodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate
SMILESCC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2
InChIKeyLWYLQNWMSGFCOZ-UHFFFAOYSA-L
XLogP-3.88
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 5-3.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate?
The IUPAC name of disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate (CID 3038497) is disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate.
What is the SMILES notation for disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate?
The canonical SMILES for disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate is CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate?
The InChIKey is LWYLQNWMSGFCOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate?
disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate has a molecular weight of 332.24 g/mol, XLogP of -3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2,6-di(propan-2-yl)phenoxy]methyl phosphate is sourced from PubChem (CID 3038497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).