calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride

C15H26CaO7PS- — CID 174836796

IUPACcalcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
SMILESCC(C)(C)c1cc(COP(=O)(O)OS(=O)[O-])cc(C(C)(C)C)c1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H25O7PS.Ca.2H/c1-14(2,3)11-7-10(8-12(13(11)16)15(4,5)6)9-21-23(17,18)22-24(19)20;;;/h7-8,16H,9H2,1-6H3,(H,17,18)(H,19,20);;;/q;+2;2*-1/p-1
InChIKeyBPPFWMROCRJQBZ-UHFFFAOYSA-M
MW421.49 g/mol
LogP3.26
Rot. Bonds5

About calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride

calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride (PubChem CID 174836796) has the molecular formula C15H26CaO7PS- and a molecular weight of 421.49 g/mol. Its IUPAC name is calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride.

Molecular Properties

Compound Namecalcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
PubChem CID174836796
Molecular FormulaC15H26CaO7PS-
Molecular Weight421.49 g/mol
Exact Mass421.08
IUPAC Namecalcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
SMILESCC(C)(C)c1cc(COP(=O)(O)OS(=O)[O-])cc(C(C)(C)C)c1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H25O7PS.Ca.2H/c1-14(2,3)11-7-10(8-12(13(11)16)15(4,5)6)9-21-23(17,18)22-24(19)20;;;/h7-8,16H,9H2,1-6H3,(H,17,18)(H,19,20);;;/q;+2;2*-1/p-1
InChIKeyBPPFWMROCRJQBZ-UHFFFAOYSA-M
XLogP3.26
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
2,6-ditert-butyl-4-(trimethylsilyloxymethyl)phenol
CID 18406218

Frequently Asked Questions

What is the IUPAC name of calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride?
The IUPAC name of calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride (CID 174836796) is calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride.
What is the SMILES notation for calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride?
The canonical SMILES for calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride is CC(C)(C)c1cc(COP(=O)(O)OS(=O)[O-])cc(C(C)(C)C)c1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride?
The InChIKey is BPPFWMROCRJQBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H25O7PS.Ca.2H/c1-14(2,3)11-7-10(8-12(13(11)16)15(4,5)6)9-21-23(17,18)22-24(19)20;;;/h7-8,16H,9H2,1-6H3,(H,17,18)(H,19,20);;;/q;+2;2*-1/p-1.
What are the key properties of calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride?
calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride has a molecular weight of 421.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride is sourced from PubChem (CID 174836796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).