sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate

C21H46NaO16P — CID 174892431

IUPACsodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
SMILESCc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.O.O.O.O.O.O.O.O.O.O.O.O.[H-].[Na+]
InChIInChI=1S/C21H21O4P.Na.12H2O.H/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;;;;;;;;;;;;;;/h4-15H,1-3H3;;12*1H2;/q;+1;;;;;;;;;;;;;-1
InChIKeyMVGNRTHAWIXBPS-UHFFFAOYSA-N
MW608.55 g/mol
LogP-6.52
Rot. Bonds6

About sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate

sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate (PubChem CID 174892431) has the molecular formula C21H46NaO16P and a molecular weight of 608.55 g/mol. Its IUPAC name is sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate.

Molecular Properties

Compound Namesodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
PubChem CID174892431
Molecular FormulaC21H46NaO16P
Molecular Weight608.55 g/mol
Exact Mass608.24
IUPAC Namesodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate
SMILESCc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.O.O.O.O.O.O.O.O.O.O.O.O.[H-].[Na+]
InChIInChI=1S/C21H21O4P.Na.12H2O.H/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;;;;;;;;;;;;;;/h4-15H,1-3H3;;12*1H2;/q;+1;;;;;;;;;;;;;-1
InChIKeyMVGNRTHAWIXBPS-UHFFFAOYSA-N
XLogP-6.52
TPSA422.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.55
LogP ≤ 5-6.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

strontium;hydride;tris(2-methylphenyl) phosphate
CID 174594378
CID 174515144
CID 174515144
bis(2-methylphenyl) phenyl phosphate
CID 14618640
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(2-methylphenyl) phosphate
CID 174787830
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
bis(2-methylphenoxy)phosphoryl ethaneperoxoate
CID 172721615
octanoic acid;tris(2-methylphenyl) phosphate
CID 174964578
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
bis(2-methylphenyl) nonoxy phosphate
CID 175883940

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate?
The IUPAC name of sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate (CID 174892431) is sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate.
What is the SMILES notation for sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate?
The canonical SMILES for sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate is Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.O.O.O.O.O.O.O.O.O.O.O.O.[H-].[Na+].
What is the InChIKey of sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate?
The InChIKey is MVGNRTHAWIXBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.Na.12H2O.H/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3;;;;;;;;;;;;;;/h4-15H,1-3H3;;12*1H2;/q;+1;;;;;;;;;;;;;-1.
What are the key properties of sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate?
sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate has a molecular weight of 608.55 g/mol, XLogP of -6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;tris(2-methylphenyl) phosphate;dodecahydrate is sourced from PubChem (CID 174892431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).