calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)

C44H66CaO14S2 — CID 22263438

IUPACcalcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
SMILESCCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCCC)cc(S(=O)(=O)[O-])c1.CCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCCC)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H34O7S.Ca/c2*1-5-7-9-11-16(3)28-21(23)18-13-19(15-20(14-18)30(25,26)27)22(24)29-17(4)12-10-8-6-2;/h2*13-17H,5-12H2,1-4H3,(H,25,26,27);/q;;+2/p-2
InChIKeyOEOJKSLTYRCLNG-UHFFFAOYSA-L
MW923.21 g/mol
LogP9.30
Rot. Bonds26

About calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)

calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate) (PubChem CID 22263438) has the molecular formula C44H66CaO14S2 and a molecular weight of 923.21 g/mol. Its IUPAC name is calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
PubChem CID22263438
Molecular FormulaC44H66CaO14S2
Molecular Weight923.21 g/mol
Exact Mass922.35
IUPAC Namecalcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
SMILESCCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCCC)cc(S(=O)(=O)[O-])c1.CCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCCC)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H34O7S.Ca/c2*1-5-7-9-11-16(3)28-21(23)18-13-19(15-20(14-18)30(25,26)27)22(24)29-17(4)12-10-8-6-2;/h2*13-17H,5-12H2,1-4H3,(H,25,26,27);/q;;+2/p-2
InChIKeyOEOJKSLTYRCLNG-UHFFFAOYSA-L
XLogP9.30
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 59.30
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(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
CID 22263401
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)?
The IUPAC name of calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate) (CID 22263438) is calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate).
What is the SMILES notation for calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)?
The canonical SMILES for calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate) is CCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCCC)cc(S(=O)(=O)[O-])c1.CCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCCC)cc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)?
The InChIKey is OEOJKSLTYRCLNG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H34O7S.Ca/c2*1-5-7-9-11-16(3)28-21(23)18-13-19(15-20(14-18)30(25,26)27)22(24)29-17(4)12-10-8-6-2;/h2*13-17H,5-12H2,1-4H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)?
calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate) has a molecular weight of 923.21 g/mol, XLogP of 9.30, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate) is sourced from PubChem (CID 22263438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).