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

C96H162CaO14S2 — CID 101309236

IUPACcalcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C48H82O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33-36,39-40,43H,3-32,37-38,41-42H2,1-2H3,(H,51,52,53);/q;;+2/p-2/b2*35-33+,36-34+;
InChIKeyRQDPDKFHCNRQBL-XDXVAQHMSA-L
MW1644.55 g/mol
LogP28.70
Rot. Bonds78

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

calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101309236) has the molecular formula C96H162CaO14S2 and a molecular weight of 1644.55 g/mol. Its IUPAC name is calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
PubChem CID101309236
Molecular FormulaC96H162CaO14S2
Molecular Weight1644.55 g/mol
Exact Mass1643.10
IUPAC Namecalcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C48H82O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33-36,39-40,43H,3-32,37-38,41-42H2,1-2H3,(H,51,52,53);/q;;+2/p-2/b2*35-33+,36-34+;
InChIKeyRQDPDKFHCNRQBL-XDXVAQHMSA-L
XLogP28.70
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds78
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.55
LogP ≤ 528.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
CID 101308450
potassium 3,4-bis[[(E)-tridec-3-enoxy]carbonyl]benzenesulfonate
CID 101308323
potassium 3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate
CID 101309198
calcium bis(3,4-bis[[(E)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
calcium bis(3,4-bis[[(E)-dodec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308253
calcium bis(3,4-bis[[(E)-docos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309568
calcium bis(3,4-bis[[(E)-nonadec-12-enoxy]carbonyl]benzenesulfonate)
CID 101309094
calcium bis(3,4-bis[[(E)-tetradec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308453
calcium bis(3,4-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309563
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
potassium 3,4-bis[[(E)-icos-12-enoxy]carbonyl]benzenesulfonate
CID 101309207
sodium 3,4-bis[[(E)-tricos-9-enoxy]carbonyl]benzenesulfonate
CID 101309641

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate) (CID 101309236) is calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate) is CCCCCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC/C=C/CCOC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)OCC/C=C/CCCCCCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is RQDPDKFHCNRQBL-XDXVAQHMSA-L. The full InChI is InChI=1S/2C48H82O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-54-47(49)45-40-39-44(56(51,52)53)43-46(45)48(50)55-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*33-36,39-40,43H,3-32,37-38,41-42H2,1-2H3,(H,51,52,53);/q;;+2/p-2/b2*35-33+,36-34+;.
What are the key properties of calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)?
calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1644.55 g/mol, XLogP of 28.70, 78 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)-icos-3-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101309236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).