calcium bis([(E)-tetradec-1-enyl] sulfate)

C28H54CaO8S2 — CID 101286792

IUPACcalcium bis([(E)-tetradec-1-enyl] sulfate)
SMILESCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].CCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H28O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2*13-14H,2-12H2,1H3,(H,15,16,17);/q;;+2/p-2/b2*14-13+;
InChIKeyUOFCTVDSLIMNOL-FZHLCEHXSA-L
MW622.94 g/mol
LogP8.19
Rot. Bonds26

About calcium bis([(E)-tetradec-1-enyl] sulfate)

calcium bis([(E)-tetradec-1-enyl] sulfate) (PubChem CID 101286792) has the molecular formula C28H54CaO8S2 and a molecular weight of 622.94 g/mol. Its IUPAC name is calcium bis([(E)-tetradec-1-enyl] sulfate).

Molecular Properties

Compound Namecalcium bis([(E)-tetradec-1-enyl] sulfate)
PubChem CID101286792
Molecular FormulaC28H54CaO8S2
Molecular Weight622.94 g/mol
Exact Mass622.29
IUPAC Namecalcium bis([(E)-tetradec-1-enyl] sulfate)
SMILESCCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].CCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H28O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2*13-14H,2-12H2,1H3,(H,15,16,17);/q;;+2/p-2/b2*14-13+;
InChIKeyUOFCTVDSLIMNOL-FZHLCEHXSA-L
XLogP8.19
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

calcium bis([(E)-heptadec-1-enyl] sulfate)
CID 101286801
sodium [(E)-octadec-1-enyl] sulfate
CID 23682132
sodium [(E)-hex-1-enyl] sulfate
CID 101286764
sodium [(1E,3E)-icosa-1,3-dienyl] sulfate
CID 23682122
sodium docosa-1,3-dienyl sulfate
CID 74086116
bis[(E)-hept-1-enyl] sulfate
CID 101286727
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
hex-1-enyl methanesulfonate
CID 74392434
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
1-triacont-1-enoxytriacont-1-ene
CID 173373575
1-hexadec-1-enoxyhexadec-1-ene
CID 57140599

Frequently Asked Questions

What is the IUPAC name of calcium bis([(E)-tetradec-1-enyl] sulfate)?
The IUPAC name of calcium bis([(E)-tetradec-1-enyl] sulfate) (CID 101286792) is calcium bis([(E)-tetradec-1-enyl] sulfate).
What is the SMILES notation for calcium bis([(E)-tetradec-1-enyl] sulfate)?
The canonical SMILES for calcium bis([(E)-tetradec-1-enyl] sulfate) is CCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].CCCCCCCCCCCC/C=C/OS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis([(E)-tetradec-1-enyl] sulfate)?
The InChIKey is UOFCTVDSLIMNOL-FZHLCEHXSA-L. The full InChI is InChI=1S/2C14H28O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2*13-14H,2-12H2,1H3,(H,15,16,17);/q;;+2/p-2/b2*14-13+;.
What are the key properties of calcium bis([(E)-tetradec-1-enyl] sulfate)?
calcium bis([(E)-tetradec-1-enyl] sulfate) has a molecular weight of 622.94 g/mol, XLogP of 8.19, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis([(E)-tetradec-1-enyl] sulfate) is sourced from PubChem (CID 101286792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).