calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate

C50H70CaO10S2 — CID 101296831

IUPACcalcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCc1ccc(O)c(Oc2ccc(S(=O)(=O)O)cc2)c1.CCCCCCCCCCCCCc1ccc([O-])c(Oc2ccc(S(=O)(=O)[O-])cc2)c1.[Ca+2]
InChIInChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-19-24(26)25(20-21)30-22-15-17-23(18-16-22)31(27,28)29;/h2*14-20,26H,2-13H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyIAABKCLCARDQBX-UHFFFAOYSA-L
MW935.31 g/mol
LogP13.21
Rot. Bonds30

About calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate

calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate (PubChem CID 101296831) has the molecular formula C50H70CaO10S2 and a molecular weight of 935.31 g/mol. Its IUPAC name is calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
PubChem CID101296831
Molecular FormulaC50H70CaO10S2
Molecular Weight935.31 g/mol
Exact Mass934.40
IUPAC Namecalcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCc1ccc(O)c(Oc2ccc(S(=O)(=O)O)cc2)c1.CCCCCCCCCCCCCc1ccc([O-])c(Oc2ccc(S(=O)(=O)[O-])cc2)c1.[Ca+2]
InChIInChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-19-24(26)25(20-21)30-22-15-17-23(18-16-22)31(27,28)29;/h2*14-20,26H,2-13H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyIAABKCLCARDQBX-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

calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
calcium;2-hydroxy-6-phenoxy-4-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-4-tetradecylbenzenesulfonate
CID 101297205

Frequently Asked Questions

What is the IUPAC name of calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
The IUPAC name of calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate (CID 101296831) is calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate.
What is the SMILES notation for calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
The canonical SMILES for calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate is CCCCCCCCCCCCCc1ccc(O)c(Oc2ccc(S(=O)(=O)O)cc2)c1.CCCCCCCCCCCCCc1ccc([O-])c(Oc2ccc(S(=O)(=O)[O-])cc2)c1.[Ca+2].
What is the InChIKey of calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
The InChIKey is IAABKCLCARDQBX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-21-14-19-24(26)25(20-21)30-22-15-17-23(18-16-22)31(27,28)29;/h2*14-20,26H,2-13H2,1H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate?
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(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;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate is sourced from PubChem (CID 101296831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).