calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)

C44H66CaO14S2 — CID 101305129

IUPACcalcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H34O7S.Ca/c2*1-2-3-4-5-6-7-8-9-12-16-28-21(23)19-14-10-11-15-20(19)22(24)29-17-13-18-30(25,26)27;/h2*10-11,14-15H,2-9,12-13,16-18H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyBUSKTHAFTVBMCF-UHFFFAOYSA-L
MW923.21 g/mol
LogP8.55
Rot. Bonds32

About calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)

calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate) (PubChem CID 101305129) has the molecular formula C44H66CaO14S2 and a molecular weight of 923.21 g/mol. Its IUPAC name is calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
PubChem CID101305129
Molecular FormulaC44H66CaO14S2
Molecular Weight923.21 g/mol
Exact Mass922.35
IUPAC Namecalcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H34O7S.Ca/c2*1-2-3-4-5-6-7-8-9-12-16-28-21(23)19-14-10-11-15-20(19)22(24)29-17-13-18-30(25,26)27;/h2*10-11,14-15H,2-9,12-13,16-18H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyBUSKTHAFTVBMCF-UHFFFAOYSA-L
XLogP8.55
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 58.55
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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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)?
The IUPAC name of calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate) (CID 101305129) is calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate).
What is the SMILES notation for calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)?
The canonical SMILES for calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate) is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)?
The InChIKey is BUSKTHAFTVBMCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H34O7S.Ca/c2*1-2-3-4-5-6-7-8-9-12-16-28-21(23)19-14-10-11-15-20(19)22(24)29-17-13-18-30(25,26)27;/h2*10-11,14-15H,2-9,12-13,16-18H2,1H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)?
calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate) has a molecular weight of 923.21 g/mol, XLogP of 8.55, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate) is sourced from PubChem (CID 101305129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).