calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)

C68H114CaO14S2 — CID 101305117

IUPACcalcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C34H58O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-40-33(35)31-26-23-24-27-32(31)34(36)41-29-30-42(37,38)39;/h2*23-24,26-27H,2-22,25,28-30H2,1H3,(H,37,38,39);/q;;+2/p-2
InChIKeyOFFVDGRPJAZJRG-UHFFFAOYSA-L
MW1259.86 g/mol
LogP17.91
Rot. Bonds56

About calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)

calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate) (PubChem CID 101305117) has the molecular formula C68H114CaO14S2 and a molecular weight of 1259.86 g/mol. Its IUPAC name is calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate).

Molecular Properties

Compound Namecalcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
PubChem CID101305117
Molecular FormulaC68H114CaO14S2
Molecular Weight1259.86 g/mol
Exact Mass1258.73
IUPAC Namecalcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
SMILESCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C34H58O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-40-33(35)31-26-23-24-27-32(31)34(36)41-29-30-42(37,38)39;/h2*23-24,26-27H,2-22,25,28-30H2,1H3,(H,37,38,39);/q;;+2/p-2
InChIKeyOFFVDGRPJAZJRG-UHFFFAOYSA-L
XLogP17.91
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds56
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.86
LogP ≤ 517.91
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)?
The IUPAC name of calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate) (CID 101305117) is calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate).
What is the SMILES notation for calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)?
The canonical SMILES for calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate) is CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)?
The InChIKey is OFFVDGRPJAZJRG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H58O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-40-33(35)31-26-23-24-27-32(31)34(36)41-29-30-42(37,38)39;/h2*23-24,26-27H,2-22,25,28-30H2,1H3,(H,37,38,39);/q;;+2/p-2.
What are the key properties of calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)?
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate) has a molecular weight of 1259.86 g/mol, XLogP of 17.91, 56 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate) is sourced from PubChem (CID 101305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).