calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate

C50H70CaO10S2 — CID 101296821

IUPACcalcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCc1ccc(O)c(Oc2cccc(S(=O)(=O)O)c2)c1.CCCCCCCCCCCCCc1ccc([O-])c(Oc2cccc(S(=O)(=O)[O-])c2)c1.[Ca+2]
InChIInChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-14-21-17-18-24(26)25(19-21)30-22-15-13-16-23(20-22)31(27,28)29;/h2*13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyZISFJLHZHOOJGH-UHFFFAOYSA-L
MW935.31 g/mol
LogP13.21
Rot. Bonds30

About calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate

calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate (PubChem CID 101296821) has the molecular formula C50H70CaO10S2 and a molecular weight of 935.31 g/mol. Its IUPAC name is calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
PubChem CID101296821
Molecular FormulaC50H70CaO10S2
Molecular Weight935.31 g/mol
Exact Mass934.40
IUPAC Namecalcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCc1ccc(O)c(Oc2cccc(S(=O)(=O)O)c2)c1.CCCCCCCCCCCCCc1ccc([O-])c(Oc2cccc(S(=O)(=O)[O-])c2)c1.[Ca+2]
InChIInChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-14-21-17-18-24(26)25(19-21)30-22-15-13-16-23(20-22)31(27,28)29;/h2*13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyZISFJLHZHOOJGH-UHFFFAOYSA-L
XLogP13.21
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.31
LogP ≤ 513.21
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

sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296831
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
CID 101295384
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
CID 58843945
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572

Frequently Asked Questions

What is the IUPAC name of calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
The IUPAC name of calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate (CID 101296821) is calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate.
What is the SMILES notation for calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
The canonical SMILES for calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate is CCCCCCCCCCCCCc1ccc(O)c(Oc2cccc(S(=O)(=O)O)c2)c1.CCCCCCCCCCCCCc1ccc([O-])c(Oc2cccc(S(=O)(=O)[O-])c2)c1.[Ca+2].
What is the InChIKey of calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
The InChIKey is ZISFJLHZHOOJGH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-14-21-17-18-24(26)25(19-21)30-22-15-13-16-23(20-22)31(27,28)29;/h2*13,15-20,26H,2-12,14H2,1H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate has a molecular weight of 935.31 g/mol, XLogP of 13.21, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate is sourced from PubChem (CID 101296821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).