calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate

C48H66CaO10S2 — CID 101296286

IUPACcalcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)cc1S(=O)(=O)O.CCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H34O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-23(19-24(20)30(26,27)28)29-22-17-14-21(25)15-18-22;/h2*13-19,25H,2-12H2,1H3,(H,26,27,28);/q;;+2/p-2
InChIKeyMLBOFJAYYOQGDN-UHFFFAOYSA-L
MW907.26 g/mol
LogP12.43
Rot. Bonds28

About calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate

calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate (PubChem CID 101296286) has the molecular formula C48H66CaO10S2 and a molecular weight of 907.26 g/mol. Its IUPAC name is calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
PubChem CID101296286
Molecular FormulaC48H66CaO10S2
Molecular Weight907.26 g/mol
Exact Mass906.37
IUPAC Namecalcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)cc1S(=O)(=O)O.CCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H34O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-23(19-24(20)30(26,27)28)29-22-17-14-21(25)15-18-22;/h2*13-19,25H,2-12H2,1H3,(H,26,27,28);/q;;+2/p-2
InChIKeyMLBOFJAYYOQGDN-UHFFFAOYSA-L
XLogP12.43
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.26
LogP ≤ 512.43
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'}

Analyze calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
CID 101297246
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;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate (CID 101296286) is calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate is CCCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)cc1S(=O)(=O)O.CCCCCCCCCCCCc1ccc(Oc2ccc([O-])cc2)cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate?
The InChIKey is MLBOFJAYYOQGDN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H34O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-20-13-16-23(19-24(20)30(26,27)28)29-22-17-14-21(25)15-18-22;/h2*13-19,25H,2-12H2,1H3,(H,26,27,28);/q;;+2/p-2.
What are the key properties of calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate?
calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate has a molecular weight of 907.26 g/mol, XLogP of 12.43, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).