calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)

C84H138CaO14S2 — CID 101308805

IUPACcalcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C42H70O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-41(43)39-34-33-38(50(45,46)47)37-40(39)42(44)49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31-37H,3-30H2,1-2H3,(H,45,46,47);/q;;+2/p-2/b2*35-31+,36-32+;
InChIKeyKCDQAEHIYNRYFS-GXFIHXLISA-L
MW1476.23 g/mol
LogP25.41
Rot. Bonds66

About calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)

calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101308805) has the molecular formula C84H138CaO14S2 and a molecular weight of 1476.23 g/mol. Its IUPAC name is calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)
PubChem CID101308805
Molecular FormulaC84H138CaO14S2
Molecular Weight1476.23 g/mol
Exact Mass1474.92
IUPAC Namecalcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C42H70O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-41(43)39-34-33-38(50(45,46)47)37-40(39)42(44)49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31-37H,3-30H2,1-2H3,(H,45,46,47);/q;;+2/p-2/b2*35-31+,36-32+;
InChIKeyKCDQAEHIYNRYFS-GXFIHXLISA-L
XLogP25.41
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds66
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.23
LogP ≤ 525.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3,4-bis[[(E)-pentadec-1-enoxy]carbonyl]benzenesulfonate
CID 101308489
sodium 3,4-bis[[(E)-tetracos-1-enoxy]carbonyl]benzenesulfonate
CID 101309803
calcium bis(3,4-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate)
CID 101309931
calcium bis(3,4-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309563
calcium bis(3,4-bis[[(E)-icos-3-enoxy]carbonyl]benzenesulfonate)
CID 101309236
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)-tetracos-18-enoxy]carbonyl]benzenesulfonate)
CID 101309935
calcium bis(3,4-bis[[(E)-tetradec-3-enoxy]carbonyl]benzenesulfonate)
CID 101308450
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
potassium 3,4-bis[[(E)-icos-13-enoxy]carbonyl]benzenesulfonate
CID 101309208

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate) (CID 101308805) is calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate) is CCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCC/C=C/OC(=O)c1ccc(S(=O)(=O)[O-])cc1C(=O)O/C=C/CCCCCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is KCDQAEHIYNRYFS-GXFIHXLISA-L. The full InChI is InChI=1S/2C42H70O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-48-41(43)39-34-33-38(50(45,46)47)37-40(39)42(44)49-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*31-37H,3-30H2,1-2H3,(H,45,46,47);/q;;+2/p-2/b2*35-31+,36-32+;.
What are the key properties of calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate)?
calcium bis(3,4-bis[[(E)-heptadec-1-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1476.23 g/mol, XLogP of 25.41, 66 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)-heptadec-1-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101308805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).