calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate

C52H74CaO10S2 — CID 101297246

IUPACcalcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)cc1S(=O)(=O)O.CCCCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-18-25(21-26(22)32(28,29)30)31-24-19-16-23(27)17-20-24;/h2*15-21,27H,2-14H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeyJDEGCADTXVPRCK-UHFFFAOYSA-L
MW963.37 g/mol
LogP13.99
Rot. Bonds32

About calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate

calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate (PubChem CID 101297246) has the molecular formula C52H74CaO10S2 and a molecular weight of 963.37 g/mol. Its IUPAC name is calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
PubChem CID101297246
Molecular FormulaC52H74CaO10S2
Molecular Weight963.37 g/mol
Exact Mass962.43
IUPAC Namecalcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)cc1S(=O)(=O)O.CCCCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-18-25(21-26(22)32(28,29)30)31-24-19-16-23(27)17-20-24;/h2*15-21,27H,2-14H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeyJDEGCADTXVPRCK-UHFFFAOYSA-L
XLogP13.99
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.37
LogP ≤ 513.99
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;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
CID 101296286
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
potassium 3-sulfo-4-tetradecylphenolate
CID 101301518
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate
CID 101293748
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615

Frequently Asked Questions

What is the IUPAC name of calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate?
The IUPAC name of calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate (CID 101297246) is calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate.
What is the SMILES notation for calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate?
The canonical SMILES for calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate is CCCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)cc1S(=O)(=O)O.CCCCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate?
The InChIKey is JDEGCADTXVPRCK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-18-25(21-26(22)32(28,29)30)31-24-19-16-23(27)17-20-24;/h2*15-21,27H,2-14H2,1H3,(H,28,29,30);/q;;+2/p-2.
What are the key properties of calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate?
calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate has a molecular weight of 963.37 g/mol, XLogP of 13.99, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate is sourced from PubChem (CID 101297246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).