calcium bis(2-decylhexadecyl sulfate)

C52H106CaO8S2 — CID 101287491

IUPACcalcium bis(2-decylhexadecyl sulfate)
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H54O4S.Ca/c2*1-3-5-7-9-11-13-14-15-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-12-10-8-6-4-2;/h2*26H,3-25H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyQKLFQRBUSOFWDP-UHFFFAOYSA-L
MW963.62 g/mol
LogP17.02
Rot. Bonds50

About calcium bis(2-decylhexadecyl sulfate)

calcium bis(2-decylhexadecyl sulfate) (PubChem CID 101287491) has the molecular formula C52H106CaO8S2 and a molecular weight of 963.62 g/mol. Its IUPAC name is calcium bis(2-decylhexadecyl sulfate).

Molecular Properties

Compound Namecalcium bis(2-decylhexadecyl sulfate)
PubChem CID101287491
Molecular FormulaC52H106CaO8S2
Molecular Weight963.62 g/mol
Exact Mass962.70
IUPAC Namecalcium bis(2-decylhexadecyl sulfate)
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H54O4S.Ca/c2*1-3-5-7-9-11-13-14-15-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-12-10-8-6-4-2;/h2*26H,3-25H2,1-2H3,(H,27,28,29);/q;;+2/p-2
InChIKeyQKLFQRBUSOFWDP-UHFFFAOYSA-L
XLogP17.02
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.62
LogP ≤ 517.02
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-decylhexadecyl sulfate)?
The IUPAC name of calcium bis(2-decylhexadecyl sulfate) (CID 101287491) is calcium bis(2-decylhexadecyl sulfate).
What is the SMILES notation for calcium bis(2-decylhexadecyl sulfate)?
The canonical SMILES for calcium bis(2-decylhexadecyl sulfate) is CCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)[O-].CCCCCCCCCCCCCCC(CCCCCCCCCC)COS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-decylhexadecyl sulfate)?
The InChIKey is QKLFQRBUSOFWDP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H54O4S.Ca/c2*1-3-5-7-9-11-13-14-15-16-18-20-22-24-26(25-30-31(27,28)29)23-21-19-17-12-10-8-6-4-2;/h2*26H,3-25H2,1-2H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium bis(2-decylhexadecyl sulfate)?
calcium bis(2-decylhexadecyl sulfate) has a molecular weight of 963.62 g/mol, XLogP of 17.02, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-decylhexadecyl sulfate) is sourced from PubChem (CID 101287491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).