calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)

C60H98CaO14S2 — CID 101305212

IUPACcalcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C30H50O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-29(31)27-22-17-18-23-28(27)30(32)37-25-20-21-26-38(33,34)35;/h2*17-18,22-23H,2-16,19-21,24-26H2,1H3,(H,33,34,35);/q;;+2/p-2
InChIKeyJTGWHYCZCHHKJZ-UHFFFAOYSA-L
MW1147.64 g/mol
LogP14.79
Rot. Bonds48

About calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)

calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate) (PubChem CID 101305212) has the molecular formula C60H98CaO14S2 and a molecular weight of 1147.64 g/mol. Its IUPAC name is calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
PubChem CID101305212
Molecular FormulaC60H98CaO14S2
Molecular Weight1147.64 g/mol
Exact Mass1146.60
IUPAC Namecalcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C30H50O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-29(31)27-22-17-18-23-28(27)30(32)37-25-20-21-26-38(33,34)35;/h2*17-18,22-23H,2-16,19-21,24-26H2,1H3,(H,33,34,35);/q;;+2/p-2
InChIKeyJTGWHYCZCHHKJZ-UHFFFAOYSA-L
XLogP14.79
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds48
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.64
LogP ≤ 514.79
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(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
calcium bis(2-(2-hexadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305101
potassium 2-(2-nonoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304934
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
The IUPAC name of calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate) (CID 101305212) is calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate).
What is the SMILES notation for calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
The canonical SMILES for calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate) is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
The InChIKey is JTGWHYCZCHHKJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H50O7S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-36-29(31)27-22-17-18-23-28(27)30(32)37-25-20-21-26-38(33,34)35;/h2*17-18,22-23H,2-16,19-21,24-26H2,1H3,(H,33,34,35);/q;;+2/p-2.
What are the key properties of calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)?
calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate) has a molecular weight of 1147.64 g/mol, XLogP of 14.79, 48 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate) is sourced from PubChem (CID 101305212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).