calcium;naphthalene;sulfate

C10H8CaO4S — CID 158920591

IUPACcalcium;naphthalene;sulfate
SMILESO=S(=O)([O-])[O-].[Ca+2].c1ccc2ccccc2c1
InChIInChI=1S/C10H8.Ca.H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;;1-5(2,3)4/h1-8H;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyJHUAIEYWHXWBMP-UHFFFAOYSA-L
MW264.31 g/mol
LogP1.12
Rot. Bonds

About calcium;naphthalene;sulfate

calcium;naphthalene;sulfate (PubChem CID 158920591) has the molecular formula C10H8CaO4S and a molecular weight of 264.31 g/mol. Its IUPAC name is calcium;naphthalene;sulfate.

Molecular Properties

Compound Namecalcium;naphthalene;sulfate
PubChem CID158920591
Molecular FormulaC10H8CaO4S
Molecular Weight264.31 g/mol
Exact Mass263.98
IUPAC Namecalcium;naphthalene;sulfate
SMILESO=S(=O)([O-])[O-].[Ca+2].c1ccc2ccccc2c1
InChIInChI=1S/C10H8.Ca.H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;;1-5(2,3)4/h1-8H;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyJHUAIEYWHXWBMP-UHFFFAOYSA-L
XLogP1.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.12
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

dipotassium;naphthalene;sulfate
CID 159561982
ethane;methanesulfonate;naphthalene
CID 91264574
sodium;naphthalene;oxomethanesulfonate
CID 23701476
naphthalene;sulfuric acid
CID 69493753
naphthalene
CID 10240860
naphthalene
CID 21288458
naphthalene;sulfamic acid
CID 67895351
naphthalene;hydrate
CID 19828935
naphthalene;platinum
CID 160635011
naphthalene;tellane
CID 174343197
chromium(3+);naphthalene
CID 159209740
dicalcium;sulfate
CID 23431966

Frequently Asked Questions

What is the IUPAC name of calcium;naphthalene;sulfate?
The IUPAC name of calcium;naphthalene;sulfate (CID 158920591) is calcium;naphthalene;sulfate.
What is the SMILES notation for calcium;naphthalene;sulfate?
The canonical SMILES for calcium;naphthalene;sulfate is O=S(=O)([O-])[O-].[Ca+2].c1ccc2ccccc2c1.
What is the InChIKey of calcium;naphthalene;sulfate?
The InChIKey is JHUAIEYWHXWBMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8.Ca.H2O4S/c1-2-6-10-8-4-3-7-9(10)5-1;;1-5(2,3)4/h1-8H;;(H2,1,2,3,4)/q;+2;/p-2.
What are the key properties of calcium;naphthalene;sulfate?
calcium;naphthalene;sulfate has a molecular weight of 264.31 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;naphthalene;sulfate is sourced from PubChem (CID 158920591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).