calcium nonyl sulfate

C18H38CaO8S2 — CID 101286747

IUPACcalcium nonyl sulfate
SMILESCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCOS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H20O4S.Ca/c2*1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2*2-9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyZYVVSXTXFUWWAU-UHFFFAOYSA-L
MW486.71 g/mol
LogP4.05
Rot. Bonds18

About calcium nonyl sulfate

calcium nonyl sulfate (PubChem CID 101286747) has the molecular formula C18H38CaO8S2 and a molecular weight of 486.71 g/mol. Its IUPAC name is calcium nonyl sulfate.

Molecular Properties

Compound Namecalcium nonyl sulfate
PubChem CID101286747
Molecular FormulaC18H38CaO8S2
Molecular Weight486.71 g/mol
Exact Mass486.16
IUPAC Namecalcium nonyl sulfate
SMILESCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCOS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H20O4S.Ca/c2*1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2*2-9H2,1H3,(H,10,11,12);/q;;+2/p-2
InChIKeyZYVVSXTXFUWWAU-UHFFFAOYSA-L
XLogP4.05
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.71
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
dodecyl sulfate;gadolinium(3+)
CID 102378284
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
copper(1+);dodecyl sulfate
CID 174360133
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
magnesium bis(tricosyl sulfate)
CID 101286759
zinc octyl sulfate
CID 139716471
cesium dodecyl sulfate
CID 23711718
sodium pentadecyl sulfate
CID 23700089

Frequently Asked Questions

What is the IUPAC name of calcium nonyl sulfate?
The IUPAC name of calcium nonyl sulfate (CID 101286747) is calcium nonyl sulfate.
What is the SMILES notation for calcium nonyl sulfate?
The canonical SMILES for calcium nonyl sulfate is CCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCOS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium nonyl sulfate?
The InChIKey is ZYVVSXTXFUWWAU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H20O4S.Ca/c2*1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2*2-9H2,1H3,(H,10,11,12);/q;;+2/p-2.
What are the key properties of calcium nonyl sulfate?
calcium nonyl sulfate has a molecular weight of 486.71 g/mol, XLogP of 4.05, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium nonyl sulfate is sourced from PubChem (CID 101286747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).