calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)

C68H106CaO14S2 — CID 101308342

IUPACcalcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)
SMILESCC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCC/C=C/CC.CC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCC/C=C/CC.[Ca+2]
InChIInChI=1S/2C34H54O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h2*5-8,25-27H,3-4,9-24,28-29H2,1-2H3,(H,37,38,39);/q;;+2/p-2/b2*7-5+,8-6+;
InChIKeyXZDONCHVODINDS-XVGSOSPHSA-L
MW1251.79 g/mol
LogP17.78
Rot. Bonds50

About calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)

calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101308342) has the molecular formula C68H106CaO14S2 and a molecular weight of 1251.79 g/mol. Its IUPAC name is calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)
PubChem CID101308342
Molecular FormulaC68H106CaO14S2
Molecular Weight1251.79 g/mol
Exact Mass1250.66
IUPAC Namecalcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)
SMILESCC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCC/C=C/CC.CC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCC/C=C/CC.[Ca+2]
InChIInChI=1S/2C34H54O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h2*5-8,25-27H,3-4,9-24,28-29H2,1-2H3,(H,37,38,39);/q;;+2/p-2/b2*7-5+,8-6+;
InChIKeyXZDONCHVODINDS-XVGSOSPHSA-L
XLogP17.78
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.79
LogP ≤ 517.78
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)-dodec-9-enoxy]carbonyl]benzenesulfonate)
CID 101308247
potassium 2,3-bis[[(E)-dec-7-enoxy]carbonyl]benzenesulfonate
CID 101308063
calcium bis(2,3-bis[[(E)-undec-7-enoxy]carbonyl]benzenesulfonate)
CID 101308159
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)-docos-17-enoxy]carbonyl]benzenesulfonate)
CID 101309555
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)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
CID 101309078
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

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate) (CID 101308342) is calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate) is CC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCC/C=C/CC.CC/C=C/CCCCCCCCCOC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OCCCCCCCCC/C=C/CC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is XZDONCHVODINDS-XVGSOSPHSA-L. The full InChI is InChI=1S/2C34H54O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-28-40-33(35)30-26-25-27-31(42(37,38)39)32(30)34(36)41-29-24-22-20-18-16-14-12-10-8-6-4-2;/h2*5-8,25-27H,3-4,9-24,28-29H2,1-2H3,(H,37,38,39);/q;;+2/p-2/b2*7-5+,8-6+;.
What are the key properties of calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate)?
calcium bis(2,3-bis[[(E)-tridec-10-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1251.79 g/mol, XLogP of 17.78, 50 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)-tridec-10-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101308342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).