calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate

C52H74CaO10S2 — CID 101297248

IUPACcalcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.CCCCCCCCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-18-25(21-26(19-22)32(28,29)30)31-24-17-14-16-23(27)20-24;/h2*14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeySNNVYGDSOBVWJT-UHFFFAOYSA-L
MW963.37 g/mol
LogP13.99
Rot. Bonds32

About calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate

calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate (PubChem CID 101297248) has the molecular formula C52H74CaO10S2 and a molecular weight of 963.37 g/mol. Its IUPAC name is calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
PubChem CID101297248
Molecular FormulaC52H74CaO10S2
Molecular Weight963.37 g/mol
Exact Mass962.43
IUPAC Namecalcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.CCCCCCCCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-18-25(21-26(19-22)32(28,29)30)31-24-17-14-16-23(27)20-24;/h2*14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeySNNVYGDSOBVWJT-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;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
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-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate?
The IUPAC name of calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate (CID 101297248) is calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate.
What is the SMILES notation for calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate?
The canonical SMILES for calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate is CCCCCCCCCCCCCCc1cc(Oc2cccc(O)c2)cc(S(=O)(=O)O)c1.CCCCCCCCCCCCCCc1cc(Oc2cccc([O-])c2)cc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate?
The InChIKey is SNNVYGDSOBVWJT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-18-25(21-26(19-22)32(28,29)30)31-24-17-14-16-23(27)20-24;/h2*14,16-21,27H,2-13,15H2,1H3,(H,28,29,30);/q;;+2/p-2.
What are the key properties of calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate?
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-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;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate is sourced from PubChem (CID 101297248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).