calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)

C96H162CaO14S2 — CID 101309223

IUPACcalcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCCCC.CCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C48H82O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-54-47(49)44-40-39-41-45(56(51,52)53)46(44)48(50)55-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*21-24,39-41H,3-20,25-38,42-43H2,1-2H3,(H,51,52,53);/q;;+2/p-2/b2*23-21+,24-22+;
InChIKeyHMTHWXHPLRNADB-AFIAZZQBSA-L
MW1644.55 g/mol
LogP28.70
Rot. Bonds78

About calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)

calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101309223) has the molecular formula C96H162CaO14S2 and a molecular weight of 1644.55 g/mol. Its IUPAC name is calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
PubChem CID101309223
Molecular FormulaC96H162CaO14S2
Molecular Weight1644.55 g/mol
Exact Mass1643.10
IUPAC Namecalcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCCCC.CCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C48H82O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-54-47(49)44-40-39-41-45(56(51,52)53)46(44)48(50)55-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*21-24,39-41H,3-20,25-38,42-43H2,1-2H3,(H,51,52,53);/q;;+2/p-2/b2*23-21+,24-22+;
InChIKeyHMTHWXHPLRNADB-AFIAZZQBSA-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'}

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Related Compounds

calcium bis(2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonate)
CID 101309910
calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)
CID 101308931
calcium bis(2,3-bis[[(E)-octadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308928
calcium bis(2,3-bis[[(E)-pentadec-6-enoxy]carbonyl]benzenesulfonate)
CID 101308550
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
calcium bis(2,3-bis[[(E)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
calcium bis(2,3-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309542
calcium bis(2,3-bis[[(E)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115
potassium 2,3-bis[[(E)-hexadec-6-enoxy]carbonyl]benzenesulfonate
CID 101308638
potassium 2,3-bis[[(E)-octadec-5-enoxy]carbonyl]benzenesulfonate
CID 101308893

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate) (CID 101309223) is calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate) is CCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCCCC.CCCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is HMTHWXHPLRNADB-AFIAZZQBSA-L. The full InChI is InChI=1S/2C48H82O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-54-47(49)44-40-39-41-45(56(51,52)53)46(44)48(50)55-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*21-24,39-41H,3-20,25-38,42-43H2,1-2H3,(H,51,52,53);/q;;+2/p-2/b2*23-21+,24-22+;.
What are the key properties of calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)?
calcium bis(2,3-bis[[(E)-icos-9-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(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101309223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).