calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride

C15H27CaO4P — CID 173169502

IUPACcalcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
SMILESCC(C)(C)c1cc(CP(=O)(O)O)cc(C(C)(C)C)c1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H25O4P.Ca.2H/c1-14(2,3)11-7-10(9-20(17,18)19)8-12(13(11)16)15(4,5)6;;;/h7-8,16H,9H2,1-6H3,(H2,17,18,19);;;/q;+2;2*-1
InChIKeyFGSBTTUQDNGCFB-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.51
Rot. Bonds2

About calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride

calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride (PubChem CID 173169502) has the molecular formula C15H27CaO4P and a molecular weight of 342.43 g/mol. Its IUPAC name is calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride.

Molecular Properties

Compound Namecalcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
PubChem CID173169502
Molecular FormulaC15H27CaO4P
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Namecalcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
SMILESCC(C)(C)c1cc(CP(=O)(O)O)cc(C(C)(C)C)c1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H25O4P.Ca.2H/c1-14(2,3)11-7-10(9-20(17,18)19)8-12(13(11)16)15(4,5)6;;;/h7-8,16H,9H2,1-6H3,(H2,17,18,19);;;/q;+2;2*-1
InChIKeyFGSBTTUQDNGCFB-UHFFFAOYSA-N
XLogP3.51
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
CID 87364656
CID 87364656
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
CID 87117902
calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
CID 174836796
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067

Frequently Asked Questions

What is the IUPAC name of calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride?
The IUPAC name of calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride (CID 173169502) is calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride.
What is the SMILES notation for calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride?
The canonical SMILES for calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride is CC(C)(C)c1cc(CP(=O)(O)O)cc(C(C)(C)C)c1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride?
The InChIKey is FGSBTTUQDNGCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O4P.Ca.2H/c1-14(2,3)11-7-10(9-20(17,18)19)8-12(13(11)16)15(4,5)6;;;/h7-8,16H,9H2,1-6H3,(H2,17,18,19);;;/q;+2;2*-1.
What are the key properties of calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride?
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride has a molecular weight of 342.43 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride is sourced from PubChem (CID 173169502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).