calcium bis(2-pentadecyloctadecyl sulfate)

C66H134CaO8S2 — CID 101287698

IUPACcalcium bis(2-pentadecyloctadecyl sulfate)
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C33H68O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(32-37-38(34,35)36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33H,3-32H2,1-2H3,(H,34,35,36);/q;;+2/p-2
InChIKeyVVIBKKCSRQJQPL-UHFFFAOYSA-L
MW1160.00 g/mol
LogP22.48
Rot. Bonds64

About calcium bis(2-pentadecyloctadecyl sulfate)

calcium bis(2-pentadecyloctadecyl sulfate) (PubChem CID 101287698) has the molecular formula C66H134CaO8S2 and a molecular weight of 1160.00 g/mol. Its IUPAC name is calcium bis(2-pentadecyloctadecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-pentadecyloctadecyl sulfate)
PubChem CID101287698
Molecular FormulaC66H134CaO8S2
Molecular Weight1160.00 g/mol
Exact Mass1158.91
IUPAC Namecalcium bis(2-pentadecyloctadecyl sulfate)
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C33H68O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(32-37-38(34,35)36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33H,3-32H2,1-2H3,(H,34,35,36);/q;;+2/p-2
InChIKeyVVIBKKCSRQJQPL-UHFFFAOYSA-L
XLogP22.48
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.00
LogP ≤ 522.48
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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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-pentadecyloctadecyl sulfate)?
The IUPAC name of calcium bis(2-pentadecyloctadecyl sulfate) (CID 101287698) is calcium bis(2-pentadecyloctadecyl sulfate).
What is the SMILES notation for calcium bis(2-pentadecyloctadecyl sulfate)?
The canonical SMILES for calcium bis(2-pentadecyloctadecyl sulfate) is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-pentadecyloctadecyl sulfate)?
The InChIKey is VVIBKKCSRQJQPL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H68O4S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(32-37-38(34,35)36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33H,3-32H2,1-2H3,(H,34,35,36);/q;;+2/p-2.
What are the key properties of calcium bis(2-pentadecyloctadecyl sulfate)?
calcium bis(2-pentadecyloctadecyl sulfate) has a molecular weight of 1160.00 g/mol, XLogP of 22.48, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-pentadecyloctadecyl sulfate) is sourced from PubChem (CID 101287698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).