calcium bis(2-hexylpentadecyl sulfate)

C42H86CaO8S2 — CID 101287263

IUPACcalcium bis(2-hexylpentadecyl sulfate)
SMILESCCCCCCCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C21H44O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-4-2)20-25-26(22,23)24;/h2*21H,3-20H2,1-2H3,(H,22,23,24);/q;;+2/p-2
InChIKeyKZERPOPZICCRTM-UHFFFAOYSA-L
MW823.35 g/mol
LogP13.12
Rot. Bonds40

About calcium bis(2-hexylpentadecyl sulfate)

calcium bis(2-hexylpentadecyl sulfate) (PubChem CID 101287263) has the molecular formula C42H86CaO8S2 and a molecular weight of 823.35 g/mol. Its IUPAC name is calcium bis(2-hexylpentadecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-hexylpentadecyl sulfate)
PubChem CID101287263
Molecular FormulaC42H86CaO8S2
Molecular Weight823.35 g/mol
Exact Mass822.54
IUPAC Namecalcium bis(2-hexylpentadecyl sulfate)
SMILESCCCCCCCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C21H44O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-4-2)20-25-26(22,23)24;/h2*21H,3-20H2,1-2H3,(H,22,23,24);/q;;+2/p-2
InChIKeyKZERPOPZICCRTM-UHFFFAOYSA-L
XLogP13.12
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.35
LogP ≤ 513.12
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-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
calcium bis(2-heptylundecyl sulfate)
CID 101287309

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-hexylpentadecyl sulfate)?
The IUPAC name of calcium bis(2-hexylpentadecyl sulfate) (CID 101287263) is calcium bis(2-hexylpentadecyl sulfate).
What is the SMILES notation for calcium bis(2-hexylpentadecyl sulfate)?
The canonical SMILES for calcium bis(2-hexylpentadecyl sulfate) is CCCCCCCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCC(CCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-hexylpentadecyl sulfate)?
The InChIKey is KZERPOPZICCRTM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H44O4S.Ca/c2*1-3-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-4-2)20-25-26(22,23)24;/h2*21H,3-20H2,1-2H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium bis(2-hexylpentadecyl sulfate)?
calcium bis(2-hexylpentadecyl sulfate) has a molecular weight of 823.35 g/mol, XLogP of 13.12, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-hexylpentadecyl sulfate) is sourced from PubChem (CID 101287263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).