calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)

C56H90CaO14S2 — CID 101305105

IUPACcalcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C28H46O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-34-27(29)25-20-17-18-21-26(25)28(30)35-23-24-36(31,32)33;/h2*17-18,20-21H,2-16,19,22-24H2,1H3,(H,31,32,33);/q;;+2/p-2
InChIKeyDOYKMSKXCQLEBH-UHFFFAOYSA-L
MW1091.53 g/mol
LogP13.23
Rot. Bonds44

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

calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate) (PubChem CID 101305105) has the molecular formula C56H90CaO14S2 and a molecular weight of 1091.53 g/mol. Its IUPAC name is calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate).

Molecular Properties

Compound Namecalcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
PubChem CID101305105
Molecular FormulaC56H90CaO14S2
Molecular Weight1091.53 g/mol
Exact Mass1090.54
IUPAC Namecalcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C28H46O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-34-27(29)25-20-17-18-21-26(25)28(30)35-23-24-36(31,32)33;/h2*17-18,20-21H,2-16,19,22-24H2,1H3,(H,31,32,33);/q;;+2/p-2
InChIKeyDOYKMSKXCQLEBH-UHFFFAOYSA-L
XLogP13.23
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.53
LogP ≤ 513.23
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-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
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-octadecoxycarbonylbenzoyl)oxyethanesulfonate)?
The IUPAC name of calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate) (CID 101305105) is calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate).
What is the SMILES notation for calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)?
The canonical SMILES for calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate) is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)?
The InChIKey is DOYKMSKXCQLEBH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H46O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-34-27(29)25-20-17-18-21-26(25)28(30)35-23-24-36(31,32)33;/h2*17-18,20-21H,2-16,19,22-24H2,1H3,(H,31,32,33);/q;;+2/p-2.
What are the key properties of calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)?
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate) has a molecular weight of 1091.53 g/mol, XLogP of 13.23, 44 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate) is sourced from PubChem (CID 101305105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).