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

C40H58CaO14S2 — CID 22263401

IUPACcalcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
SMILESCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCC)cc(S(=O)(=O)[O-])c1.CCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCC)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C20H30O7S.Ca/c2*1-5-7-9-14(3)26-19(21)16-11-17(13-18(12-16)28(23,24)25)20(22)27-15(4)10-8-6-2;/h2*11-15H,5-10H2,1-4H3,(H,23,24,25);/q;;+2/p-2
InChIKeyDGSFVTDKUPHMJU-UHFFFAOYSA-L
MW867.10 g/mol
LogP7.74
Rot. Bonds22

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

calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate) (PubChem CID 22263401) has the molecular formula C40H58CaO14S2 and a molecular weight of 867.10 g/mol. Its IUPAC name is calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
PubChem CID22263401
Molecular FormulaC40H58CaO14S2
Molecular Weight867.10 g/mol
Exact Mass866.29
IUPAC Namecalcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)
SMILESCCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCC)cc(S(=O)(=O)[O-])c1.CCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCC)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C20H30O7S.Ca/c2*1-5-7-9-14(3)26-19(21)16-11-17(13-18(12-16)28(23,24)25)20(22)27-15(4)10-8-6-2;/h2*11-15H,5-10H2,1-4H3,(H,23,24,25);/q;;+2/p-2
InChIKeyDGSFVTDKUPHMJU-UHFFFAOYSA-L
XLogP7.74
TPSA219.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.10
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(3,5-bis(heptan-2-yloxycarbonyl)benzenesulfonate)
CID 22263438
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
calcium;3,5-bis(octan-3-yloxycarbonyl)benzenesulfonic acid;hydride
CID 173206489
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-[3,5-bis(methoxycarbonyl)phenoxy]benzenesulfonate;tetrabutylphosphanium
CID 87720493
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)?
The IUPAC name of calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate) (CID 22263401) is calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate).
What is the SMILES notation for calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)?
The canonical SMILES for calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate) is CCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCC)cc(S(=O)(=O)[O-])c1.CCCCC(C)OC(=O)c1cc(C(=O)OC(C)CCCC)cc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)?
The InChIKey is DGSFVTDKUPHMJU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H30O7S.Ca/c2*1-5-7-9-14(3)26-19(21)16-11-17(13-18(12-16)28(23,24)25)20(22)27-15(4)10-8-6-2;/h2*11-15H,5-10H2,1-4H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate)?
calcium bis(3,5-bis(hexan-2-yloxycarbonyl)benzenesulfonate) has a molecular weight of 867.10 g/mol, XLogP of 7.74, 22 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(hexan-2-yloxycarbonyl)benzenesulfonate) is sourced from PubChem (CID 22263401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).