calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate

C44H58CaO10S2 — CID 101295312

IUPACcalcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1cccc(Oc2cccc(O)c2)c1S(=O)(=O)O.CCCCCCCCCCc1cccc(Oc2cccc([O-])c2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-12-18-13-10-16-21(22(18)28(24,25)26)27-20-15-11-14-19(23)17-20;/h2*10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyWZPDIXOEYLOIFZ-UHFFFAOYSA-L
MW851.15 g/mol
LogP10.87
Rot. Bonds24

About calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate

calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate (PubChem CID 101295312) has the molecular formula C44H58CaO10S2 and a molecular weight of 851.15 g/mol. Its IUPAC name is calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
PubChem CID101295312
Molecular FormulaC44H58CaO10S2
Molecular Weight851.15 g/mol
Exact Mass850.31
IUPAC Namecalcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1cccc(Oc2cccc(O)c2)c1S(=O)(=O)O.CCCCCCCCCCc1cccc(Oc2cccc([O-])c2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-12-18-13-10-16-21(22(18)28(24,25)26)27-20-15-11-14-19(23)17-20;/h2*10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyWZPDIXOEYLOIFZ-UHFFFAOYSA-L
XLogP10.87
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.15
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-(2-sulfo-3-tetradecylphenoxy)phenolate
CID 101297110
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101291352
calcium;2-decyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101295324
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
sodium 3-(2-dodecyl-5-sulfophenoxy)phenolate
CID 101295985
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
potassium 3-(2-hexyl-6-sulfophenoxy)phenolate
CID 101291269

Frequently Asked Questions

What is the IUPAC name of calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate (CID 101295312) is calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate is CCCCCCCCCCc1cccc(Oc2cccc(O)c2)c1S(=O)(=O)O.CCCCCCCCCCc1cccc(Oc2cccc([O-])c2)c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate?
The InChIKey is WZPDIXOEYLOIFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-12-18-13-10-16-21(22(18)28(24,25)26)27-20-15-11-14-19(23)17-20;/h2*10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26);/q;;+2/p-2.
What are the key properties of calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate?
calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate has a molecular weight of 851.15 g/mol, XLogP of 10.87, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101295312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).