calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)

C54H106CaO8S2 — CID 101289405

IUPACcalcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)
SMILESCCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C27H54O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(24-22-8-6-4-2)26-31-32(28,29)30;/h2*23,25,27H,3-22,24,26H2,1-2H3,(H,28,29,30);/q;;+2/p-2/b2*25-23+;
InChIKeyRSXIKUPLGOVLIM-ODLURIQKSA-L
MW987.65 g/mol
LogP17.35
Rot. Bonds50

About calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)

calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate) (PubChem CID 101289405) has the molecular formula C54H106CaO8S2 and a molecular weight of 987.65 g/mol. Its IUPAC name is calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate).

Molecular Properties

Compound Namecalcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)
PubChem CID101289405
Molecular FormulaC54H106CaO8S2
Molecular Weight987.65 g/mol
Exact Mass986.70
IUPAC Namecalcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)
SMILESCCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C27H54O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(24-22-8-6-4-2)26-31-32(28,29)30;/h2*23,25,27H,3-22,24,26H2,1-2H3,(H,28,29,30);/q;;+2/p-2/b2*25-23+;
InChIKeyRSXIKUPLGOVLIM-ODLURIQKSA-L
XLogP17.35
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.65
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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(2-[(E)-heptadec-1-enyl]icosyl sulfate)
CID 101290684
calcium bis([(E)-2-hexyldodec-3-enyl] sulfate)
CID 101289369
calcium bis(2-[(E)-undec-1-enyl]pentadecyl sulfate)
CID 101290532
calcium bis([(E)-2-hexyltetracos-3-enyl] sulfate)
CID 101289417
calcium bis(2-[(E)-dec-1-enyl]heptadecyl sulfate)
CID 101290504
calcium bis(2-[(E)-dec-1-enyl]tridecyl sulfate)
CID 101290488
calcium bis([(E)-2-octylundec-3-enyl] sulfate)
CID 101289489
calcium bis(2-[(E)-non-1-enyl]tridecyl sulfate)
CID 101290423
calcium bis([(E)-2-decylpentadec-3-enyl] sulfate)
CID 101289093
calcium bis([(E)-2-nonyldocos-3-enyl] sulfate)
CID 101289069
calcium bis(2-[(E)-oct-1-enyl]tetradecyl sulfate)
CID 101290383
calcium bis(2-[(E)-hex-1-enyl]heptadecyl sulfate)
CID 101290295

Frequently Asked Questions

What is the IUPAC name of calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)?
The IUPAC name of calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate) (CID 101289405) is calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate).
What is the SMILES notation for calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)?
The canonical SMILES for calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate) is CCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC/C=C/C(CCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)?
The InChIKey is RSXIKUPLGOVLIM-ODLURIQKSA-L. The full InChI is InChI=1S/2C27H54O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(24-22-8-6-4-2)26-31-32(28,29)30;/h2*23,25,27H,3-22,24,26H2,1-2H3,(H,28,29,30);/q;;+2/p-2/b2*25-23+;.
What are the key properties of calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate)?
calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate) has a molecular weight of 987.65 g/mol, XLogP of 17.35, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis([(E)-2-hexylhenicos-3-enyl] sulfate) is sourced from PubChem (CID 101289405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).