calcium;sulfate;heptahydrate

H14CaO11S — CID 140700884

IUPACcalcium;sulfate;heptahydrate
SMILESO.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/Ca.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2
InChIKeyHPIBCZAPZSJLNF-UHFFFAOYSA-L
MW262.25 g/mol
LogP-7.49
Rot. Bonds

About calcium;sulfate;heptahydrate

calcium;sulfate;heptahydrate (PubChem CID 140700884) has the molecular formula H14CaO11S and a molecular weight of 262.25 g/mol. Its IUPAC name is calcium;sulfate;heptahydrate.

Molecular Properties

Compound Namecalcium;sulfate;heptahydrate
PubChem CID140700884
Molecular FormulaH14CaO11S
Molecular Weight262.25 g/mol
Exact Mass261.99
IUPAC Namecalcium;sulfate;heptahydrate
SMILESO.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Ca+2]
InChIInChI=1S/Ca.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2
InChIKeyHPIBCZAPZSJLNF-UHFFFAOYSA-L
XLogP-7.49
TPSA300.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-7.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicalcium;hydroxide;sulfate;hydrate
CID 160810730
calcium;silanide;sulfate;dihydrate
CID 175798030
dicalcium;sulfate
CID 23431966
sulfate trihydrate
CID 22613957
molybdenum trisulfate
CID 23513550
calcium;copper;sulfate
CID 173106977
dialuminum;trisulfate;decahydrate
CID 157389097
calcium;vanadium;sulfate
CID 158688101
dialuminum;trisulfate;dotriacontahydrate
CID 172707347
bis(ytterbium(3+));trisulfate;octahydrate
CID 25022290
tris(ytterbium(3+));disulfate;octahydrate
CID 131676103
sodium;sulfate;heptahydrate
CID 18522796

Frequently Asked Questions

What is the IUPAC name of calcium;sulfate;heptahydrate?
The IUPAC name of calcium;sulfate;heptahydrate (CID 140700884) is calcium;sulfate;heptahydrate.
What is the SMILES notation for calcium;sulfate;heptahydrate?
The canonical SMILES for calcium;sulfate;heptahydrate is O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Ca+2].
What is the InChIKey of calcium;sulfate;heptahydrate?
The InChIKey is HPIBCZAPZSJLNF-UHFFFAOYSA-L. The full InChI is InChI=1S/Ca.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2.
What are the key properties of calcium;sulfate;heptahydrate?
calcium;sulfate;heptahydrate has a molecular weight of 262.25 g/mol, XLogP of -7.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sulfate;heptahydrate is sourced from PubChem (CID 140700884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).