potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride

C42H97Cl3IKO19P5+ — CID 167691967

IUPACpotassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride
SMILESCC(C)(C)OP(=O)(OCCl)OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.Cl.ClCI.O.[K+]
InChIInChI=1S/C9H20ClO4P.2C8H19O4P.2C8H18O3P.CH2ClI.ClH.K.H2O/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;2*1-7(2,3)11-13(9,10)12-8(4,5)6;2*1-7(2,3)10-12(9)11-8(4,5)6;2-1-3;;;/h7H2,1-6H3;2*1-6H3,(H,9,10);2*1-6H3;1H2;1H;;1H2/q;;;2*+1;;;+1;/p-2
InChIKeyBZUKQYVQYQMULG-UHFFFAOYSA-L
MW1333.45 g/mol
LogP12.87
Rot. Bonds12

About potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride

potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride (PubChem CID 167691967) has the molecular formula C42H97Cl3IKO19P5+ and a molecular weight of 1333.45 g/mol. Its IUPAC name is potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride.

Molecular Properties

Compound Namepotassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride
PubChem CID167691967
Molecular FormulaC42H97Cl3IKO19P5+
Molecular Weight1333.45 g/mol
Exact Mass1331.31
IUPAC Namepotassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride
SMILESCC(C)(C)OP(=O)(OCCl)OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.Cl.ClCI.O.[K+]
InChIInChI=1S/C9H20ClO4P.2C8H19O4P.2C8H18O3P.CH2ClI.ClH.K.H2O/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;2*1-7(2,3)11-13(9,10)12-8(4,5)6;2*1-7(2,3)10-12(9)11-8(4,5)6;2-1-3;;;/h7H2,1-6H3;2*1-6H3,(H,9,10);2*1-6H3;1H2;1H;;1H2/q;;;2*+1;;;+1;/p-2
InChIKeyBZUKQYVQYQMULG-UHFFFAOYSA-L
XLogP12.87
TPSA264.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.45
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride?
The IUPAC name of potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride (CID 167691967) is potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride.
What is the SMILES notation for potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride?
The canonical SMILES for potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride is CC(C)(C)OP(=O)(OCCl)OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CC(C)(C)OP(=O)([O-])OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.CC(C)(C)O[P+](=O)OC(C)(C)C.Cl.ClCI.O.[K+].
What is the InChIKey of potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride?
The InChIKey is BZUKQYVQYQMULG-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H20ClO4P.2C8H19O4P.2C8H18O3P.CH2ClI.ClH.K.H2O/c1-8(2,3)13-15(11,12-7-10)14-9(4,5)6;2*1-7(2,3)11-13(9,10)12-8(4,5)6;2*1-7(2,3)10-12(9)11-8(4,5)6;2-1-3;;;/h7H2,1-6H3;2*1-6H3,(H,9,10);2*1-6H3;1H2;1H;;1H2/q;;;2*+1;;;+1;/p-2.
What are the key properties of potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride?
potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride has a molecular weight of 1333.45 g/mol, XLogP of 12.87, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;bis(bis[(2-methylpropan-2-yl)oxy]-oxophosphanium);chloro(iodo)methane;ditert-butyl chloromethyl phosphate;bis(ditert-butyl phosphate);hydrate;hydrochloride is sourced from PubChem (CID 167691967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).