calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate

C44H58CaO10S2 — CID 101295330

IUPACcalcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.CCCCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-11-18-14-21(17-22(15-18)28(24,25)26)27-20-13-10-12-19(23)16-20;/h2*10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyWSRXTRBNFFOBTK-UHFFFAOYSA-L
MW851.15 g/mol
LogP10.87
Rot. Bonds24

About calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate

calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate (PubChem CID 101295330) has the molecular formula C44H58CaO10S2 and a molecular weight of 851.15 g/mol. Its IUPAC name is calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
PubChem CID101295330
Molecular FormulaC44H58CaO10S2
Molecular Weight851.15 g/mol
Exact Mass850.31
IUPAC Namecalcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.CCCCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-11-18-14-21(17-22(15-18)28(24,25)26)27-20-13-10-12-19(23)16-20;/h2*10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyWSRXTRBNFFOBTK-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

calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
CID 101295312
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021
disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate
CID 101303589

Frequently Asked Questions

What is the IUPAC name of calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate (CID 101295330) is calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate is CCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.CCCCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate?
The InChIKey is WSRXTRBNFFOBTK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-11-18-14-21(17-22(15-18)28(24,25)26)27-20-13-10-12-19(23)16-20;/h2*10,12-17,23H,2-9,11H2,1H3,(H,24,25,26);/q;;+2/p-2.
What are the key properties of calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate?
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(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;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101295330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).