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

C100H170CaO14S2 — CID 101309374

IUPACcalcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C50H86O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-56-49(51)46-42-41-43-47(58(53,54)55)48(46)50(52)57-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*37-43H,3-36,44-45H2,1-2H3,(H,53,54,55);/q;;+2/p-2/b2*39-37+,40-38+;
InChIKeyNIXWYZNLYULWEI-DRYASPAGSA-L
MW1700.66 g/mol
LogP30.26
Rot. Bonds82

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

calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate) (PubChem CID 101309374) has the molecular formula C100H170CaO14S2 and a molecular weight of 1700.66 g/mol. Its IUPAC name is calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)
PubChem CID101309374
Molecular FormulaC100H170CaO14S2
Molecular Weight1700.66 g/mol
Exact Mass1699.17
IUPAC Namecalcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)
SMILESCCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C50H86O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-56-49(51)46-42-41-43-47(58(53,54)55)48(46)50(52)57-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*37-43H,3-36,44-45H2,1-2H3,(H,53,54,55);/q;;+2/p-2/b2*39-37+,40-38+;
InChIKeyNIXWYZNLYULWEI-DRYASPAGSA-L
XLogP30.26
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds82
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.66
LogP ≤ 530.26
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)-tetradec-2-enoxy]carbonyl]benzenesulfonate)
CID 101308436
potassium 2,3-bis[[(E)-octadec-2-enoxy]carbonyl]benzenesulfonate
CID 101308890
calcium bis(2,3-bis[[(E)-icos-9-enoxy]carbonyl]benzenesulfonate)
CID 101309223
calcium bis(2,3-bis[[(E)-docos-4-enoxy]carbonyl]benzenesulfonate)
CID 101309542
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)-octadec-4-enoxy]carbonyl]benzenesulfonate)
CID 101308926
calcium bis(2,3-bis[[(E)-docos-11-enoxy]carbonyl]benzenesulfonate)
CID 101309549
sodium 2,3-bis[[(E)-tetracos-14-enoxy]carbonyl]benzenesulfonate
CID 101309783
calcium bis(2,3-bis[[(E)-nonadec-14-enoxy]carbonyl]benzenesulfonate)
CID 101309078

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)?
The IUPAC name of calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate) (CID 101309374) is calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate).
What is the SMILES notation for calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)?
The canonical SMILES for calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate) is CCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC/C=C/COC(=O)c1cccc(S(=O)(=O)[O-])c1C(=O)OC/C=C/CCCCCCCCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)?
The InChIKey is NIXWYZNLYULWEI-DRYASPAGSA-L. The full InChI is InChI=1S/2C50H86O7S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-56-49(51)46-42-41-43-47(58(53,54)55)48(46)50(52)57-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*37-43H,3-36,44-45H2,1-2H3,(H,53,54,55);/q;;+2/p-2/b2*39-37+,40-38+;.
What are the key properties of calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate)?
calcium bis(2,3-bis[[(E)-henicos-2-enoxy]carbonyl]benzenesulfonate) has a molecular weight of 1700.66 g/mol, XLogP of 30.26, 82 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)-henicos-2-enoxy]carbonyl]benzenesulfonate) is sourced from PubChem (CID 101309374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).