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

C88H146CaO14S2 — CID 101308931

IUPACcalcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCC.[Ca+2]
InChIInChI=1S/2C44H74O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*17-20,35-37H,3-16,21-34,38-39H2,1-2H3,(H,47,48,49);/q;;+2/p-2/b2*19-17+,20-18+;
InChIKeyCTDBODWBAAGIFR-SYTWWBQDSA-L
MW1532.33 g/mol
LogP25.58
Rot. Bonds70

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

calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101308931) has the molecular formula C88H146CaO14S2 and a molecular weight of 1532.33 g/mol. Its IUPAC name is calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)
PubChem CID101308931
Molecular FormulaC88H146CaO14S2
Molecular Weight1532.33 g/mol
Exact Mass1530.98
IUPAC Namecalcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCC.[Ca+2]
InChIInChI=1S/2C44H74O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*17-20,35-37H,3-16,21-34,38-39H2,1-2H3,(H,47,48,49);/q;;+2/p-2/b2*19-17+,20-18+;
InChIKeyCTDBODWBAAGIFR-SYTWWBQDSA-L
XLogP25.58
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds70
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.33
LogP ≤ 525.58
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-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)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
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
calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
CID 101309078
sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783
sodium 2,3-bis[[(E)-icos-8-enoxy]carbonyl]benzenesulfonate
CID 101309115

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate) (CID 101308931) is calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate) is CCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C/CCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCC/C=C/CCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is CTDBODWBAAGIFR-SYTWWBQDSA-L. The full InChI is InChI=1S/2C44H74O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-50-43(45)40-36-35-37-41(52(47,48)49)42(40)44(46)51-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*17-20,35-37H,3-16,21-34,38-39H2,1-2H3,(H,47,48,49);/q;;+2/p-2/b2*19-17+,20-18+;.
What are the key properties of calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate)?
calcium bis(2,3-bis[[(E)-octadec-9-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1532.33 g/mol, XLogP of 25.58, 70 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)-octadec-9-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101308931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).