calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate

C46H62CaO10S2 — CID 101295801

IUPACcalcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
SMILESCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1cccc(O)c1.CCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1Oc1cccc([O-])c1.[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-13-19-14-11-17-22(29(25,26)27)23(19)28-21-16-12-15-20(24)18-21;/h2*11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyAOWLXWWORRNRRS-UHFFFAOYSA-L
MW879.20 g/mol
LogP11.65
Rot. Bonds26

About calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate

calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate (PubChem CID 101295801) has the molecular formula C46H62CaO10S2 and a molecular weight of 879.20 g/mol. Its IUPAC name is calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
PubChem CID101295801
Molecular FormulaC46H62CaO10S2
Molecular Weight879.20 g/mol
Exact Mass878.34
IUPAC Namecalcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
SMILESCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1cccc(O)c1.CCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1Oc1cccc([O-])c1.[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-13-19-14-11-17-22(29(25,26)27)23(19)28-21-16-12-15-20(24)18-21;/h2*11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyAOWLXWWORRNRRS-UHFFFAOYSA-L
XLogP11.65
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 511.65
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-hexyl-6-sulfophenoxy)phenolate
CID 101291269
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
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-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
CID 101295312
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
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
calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate
CID 101293748
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518

Frequently Asked Questions

What is the IUPAC name of calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate?
The IUPAC name of calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate (CID 101295801) is calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate.
What is the SMILES notation for calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate?
The canonical SMILES for calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate is CCCCCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1cccc(O)c1.CCCCCCCCCCCc1cccc(S(=O)(=O)[O-])c1Oc1cccc([O-])c1.[Ca+2].
What is the InChIKey of calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate?
The InChIKey is AOWLXWWORRNRRS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-13-19-14-11-17-22(29(25,26)27)23(19)28-21-16-12-15-20(24)18-21;/h2*11-12,14-18,24H,2-10,13H2,1H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate?
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate has a molecular weight of 879.20 g/mol, XLogP of 11.65, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate is sourced from PubChem (CID 101295801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).