calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)

C112H194CaO14S2 — CID 101309935

About calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)

calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101309935) has the molecular formula C112H194CaO14S2 and a molecular weight of 1868.98 g/mol. Its IUPAC name is calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

• Compound Name: calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
• PubChem CID: 101309935
• Molecular Formula: C112H194CaO14S2
• Molecular Weight: 1868.98 g/mol
• Exact Mass: 1867.35
• IUPAC Name: calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
• SMILES: CCCCC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CCCCC.CCCCC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CCCCC.[Ca+2]
• InChI: InChI=1S/2C56H98O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*11-14,47-48,51H,3-10,15-46,49-50H2,1-2H3,(H,59,60,61);/q;;+2/p-2/b2*13-11+,14-12+
• InChIKey: XSKFAUUENZUVQN-SVLSSHOZSA-L
• XLogP: 34.94
• TPSA: 219.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 94
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.98
LogP ≤ 5	34.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)?

The IUPAC name of calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate) (CID 101309935) is calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate).

What is the SMILES notation for calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)?

The canonical SMILES for calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate) is CCCCC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CCCCC.CCCCC/C=C/CCCCCCCCCCCCCCCCCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCCCCCCCCCCCCCCCCC/C=C/CCCCC.[Ca+2].

What is the InChIKey of calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)?

The InChIKey is XSKFAUUENZUVQN-SVLSSHOZSA-L. The full InChI is InChI=1S/2C56H98O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-62-55(57)53-48-47-52(64(59,60)61)51-54(53)56(58)63-50-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*11-14,47-48,51H,3-10,15-46,49-50H2,1-2H3,(H,59,60,61);/q;;+2/p-2/b2*13-11+,14-12+;.

What are the key properties of calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)?

calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1868.98 g/mol, XLogP of 34.94, 94 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101309935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).