tricalcium;carbonic acid;hydride;methane;sulfuric acid

C3H20Ca3O11S2 — CID 173457903

IUPACtricalcium;carbonic acid;hydride;methane;sulfuric acid
SMILESC.C.O=C(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH2O3.2CH4.3Ca.2H2O4S.6H/c2-1(3)4;;;;;;2*1-5(2,3)4;;;;;;/h(H2,2,3,4);2*1H4;;;;2*(H2,1,2,3,4);;;;;;/q;;;3*+2;;;6*-1
InChIKeyXUZCNGLESOQBBS-UHFFFAOYSA-N
MW416.55 g/mol
LogP-0.28
Rot. Bonds

About tricalcium;carbonic acid;hydride;methane;sulfuric acid

tricalcium;carbonic acid;hydride;methane;sulfuric acid (PubChem CID 173457903) has the molecular formula C3H20Ca3O11S2 and a molecular weight of 416.55 g/mol. Its IUPAC name is tricalcium;carbonic acid;hydride;methane;sulfuric acid.

Molecular Properties

Compound Nametricalcium;carbonic acid;hydride;methane;sulfuric acid
PubChem CID173457903
Molecular FormulaC3H20Ca3O11S2
Molecular Weight416.55 g/mol
Exact Mass415.93
IUPAC Nametricalcium;carbonic acid;hydride;methane;sulfuric acid
SMILESC.C.O=C(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/CH2O3.2CH4.3Ca.2H2O4S.6H/c2-1(3)4;;;;;;2*1-5(2,3)4;;;;;;/h(H2,2,3,4);2*1H4;;;;2*(H2,1,2,3,4);;;;;;/q;;;3*+2;;;6*-1
InChIKeyXUZCNGLESOQBBS-UHFFFAOYSA-N
XLogP-0.28
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricalcium;carbonic acid;hydride;methane;sulfuric acid?
The IUPAC name of tricalcium;carbonic acid;hydride;methane;sulfuric acid (CID 173457903) is tricalcium;carbonic acid;hydride;methane;sulfuric acid.
What is the SMILES notation for tricalcium;carbonic acid;hydride;methane;sulfuric acid?
The canonical SMILES for tricalcium;carbonic acid;hydride;methane;sulfuric acid is C.C.O=C(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of tricalcium;carbonic acid;hydride;methane;sulfuric acid?
The InChIKey is XUZCNGLESOQBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2O3.2CH4.3Ca.2H2O4S.6H/c2-1(3)4;;;;;;2*1-5(2,3)4;;;;;;/h(H2,2,3,4);2*1H4;;;;2*(H2,1,2,3,4);;;;;;/q;;;3*+2;;;6*-1.
What are the key properties of tricalcium;carbonic acid;hydride;methane;sulfuric acid?
tricalcium;carbonic acid;hydride;methane;sulfuric acid has a molecular weight of 416.55 g/mol, XLogP of -0.28, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;carbonic acid;hydride;methane;sulfuric acid is sourced from PubChem (CID 173457903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).