calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)

C92H154CaO14S2 — CID 101309078

IUPACcalcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
SMILESCCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCC.CCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCC.[Ca+2]
InChIInChI=1S/2C46H78O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-52-45(47)42-38-37-39-43(54(49,50)51)44(42)46(48)53-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*9-12,37-39H,3-8,13-36,40-41H2,1-2H3,(H,49,50,51);/q;;+2/p-2/b2*11-9+,12-10+;
InChIKeyKRSKMWFMEOPXPT-ZLNBHMKHSA-L
MW1588.44 g/mol
LogP27.14
Rot. Bonds74

About calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)

calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101309078) has the molecular formula C92H154CaO14S2 and a molecular weight of 1588.44 g/mol. Its IUPAC name is calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
PubChem CID101309078
Molecular FormulaC92H154CaO14S2
Molecular Weight1588.44 g/mol
Exact Mass1587.04
IUPAC Namecalcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
SMILESCCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCC.CCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCC.[Ca+2]
InChIInChI=1S/2C46H78O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-52-45(47)42-38-37-39-43(54(49,50)51)44(42)46(48)53-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*9-12,37-39H,3-8,13-36,40-41H2,1-2H3,(H,49,50,51);/q;;+2/p-2/b2*11-9+,12-10+;
InChIKeyKRSKMWFMEOPXPT-ZLNBHMKHSA-L
XLogP27.14
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds74
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.44
LogP ≤ 527.14
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)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
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)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
sodium 2,3-bis[[(E)-tridec-8-enoxy]carbonyl]benzenesulfonate
CID 101308275
sodium 2,3-bis[[(E)-dodec-5-enoxy]carbonyl]benzenesulfonate
CID 101308181
calcium bis(2,3-bis[[(E)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926
calcium bis(2,3-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309542
sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate) (CID 101309078) is calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate) is CCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCC.CCCC/C=C/CCCCCCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCCCCCC/C=C/CCCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is KRSKMWFMEOPXPT-ZLNBHMKHSA-L. The full InChI is InChI=1S/2C46H78O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-52-45(47)42-38-37-39-43(54(49,50)51)44(42)46(48)53-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*9-12,37-39H,3-8,13-36,40-41H2,1-2H3,(H,49,50,51);/q;;+2/p-2/b2*11-9+,12-10+;.
What are the key properties of calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)?
calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1588.44 g/mol, XLogP of 27.14, 74 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)-nonadec-14-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101309078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).