calcium bis(2-heptylundecyl sulfate)

C36H74CaO8S2 — CID 101287309

IUPACcalcium bis(2-heptylundecyl sulfate)
SMILESCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H38O4S.Ca/c2*1-3-5-7-9-10-12-14-16-18(17-22-23(19,20)21)15-13-11-8-6-4-2;/h2*18H,3-17H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeyXLMFFPKBJAPGDF-UHFFFAOYSA-L
MW739.19 g/mol
LogP10.78
Rot. Bonds34

About calcium bis(2-heptylundecyl sulfate)

calcium bis(2-heptylundecyl sulfate) (PubChem CID 101287309) has the molecular formula C36H74CaO8S2 and a molecular weight of 739.19 g/mol. Its IUPAC name is calcium bis(2-heptylundecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-heptylundecyl sulfate)
PubChem CID101287309
Molecular FormulaC36H74CaO8S2
Molecular Weight739.19 g/mol
Exact Mass738.45
IUPAC Namecalcium bis(2-heptylundecyl sulfate)
SMILESCCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H38O4S.Ca/c2*1-3-5-7-9-10-12-14-16-18(17-22-23(19,20)21)15-13-11-8-6-4-2;/h2*18H,3-17H2,1-2H3,(H,19,20,21);/q;;+2/p-2
InChIKeyXLMFFPKBJAPGDF-UHFFFAOYSA-L
XLogP10.78
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.19
LogP ≤ 510.78
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

calcium bis(2-hexadecylnonadecyl sulfate)
CID 101289257
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341
calcium bis(2-hexyloctyl sulfate)
CID 101287238
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-dodecylpentadecyl sulfate)
CID 101287579
calcium bis(2-nonadecyldocosyl sulfate)
CID 101289329
calcium bis(2-octadecyltetracosyl sulfate)
CID 101289321
calcium bis(2-pentadecyloctadecyl sulfate)
CID 101287698
calcium bis(2-decylhexadecyl sulfate)
CID 101287491
calcium bis(2-undecyltricosyl sulfate)
CID 101287567
calcium bis(2-tetradecylnonadecyl sulfate)
CID 101287671

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-heptylundecyl sulfate)?
The IUPAC name of calcium bis(2-heptylundecyl sulfate) (CID 101287309) is calcium bis(2-heptylundecyl sulfate).
What is the SMILES notation for calcium bis(2-heptylundecyl sulfate)?
The canonical SMILES for calcium bis(2-heptylundecyl sulfate) is CCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCC(CCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-heptylundecyl sulfate)?
The InChIKey is XLMFFPKBJAPGDF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H38O4S.Ca/c2*1-3-5-7-9-10-12-14-16-18(17-22-23(19,20)21)15-13-11-8-6-4-2;/h2*18H,3-17H2,1-2H3,(H,19,20,21);/q;;+2/p-2.
What are the key properties of calcium bis(2-heptylundecyl sulfate)?
calcium bis(2-heptylundecyl sulfate) has a molecular weight of 739.19 g/mol, XLogP of 10.78, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-heptylundecyl sulfate) is sourced from PubChem (CID 101287309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).