calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate

C46H62CaO10S2 — CID 101295860

IUPACcalcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCc1cccc(O)c1Oc1ccccc1S(=O)(=O)O.CCCCCCCCCCCc1cccc([O-])c1Oc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-14-19-15-13-16-20(24)23(19)28-21-17-11-12-18-22(21)29(25,26)27;/h2*11-13,15-18,24H,2-10,14H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyXODFRYDSWHLFIZ-UHFFFAOYSA-L
MW879.20 g/mol
LogP11.65
Rot. Bonds26

About calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate

calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate (PubChem CID 101295860) has the molecular formula C46H62CaO10S2 and a molecular weight of 879.20 g/mol. Its IUPAC name is calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
PubChem CID101295860
Molecular FormulaC46H62CaO10S2
Molecular Weight879.20 g/mol
Exact Mass878.34
IUPAC Namecalcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCc1cccc(O)c1Oc1ccccc1S(=O)(=O)O.CCCCCCCCCCCc1cccc([O-])c1Oc1ccccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-14-19-15-13-16-20(24)23(19)28-21-17-11-12-18-22(21)29(25,26)27;/h2*11-13,15-18,24H,2-10,14H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyXODFRYDSWHLFIZ-UHFFFAOYSA-L
XLogP11.65
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 511.65
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-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)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;2-(3-hydroxy-2-tridecylphenoxy)benzenesulfonic acid;2-(3-oxido-2-tridecylphenoxy)benzenesulfonate
CID 101296813
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
CID 101294589
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
CID 101291459
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554

Frequently Asked Questions

What is the IUPAC name of calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate?
The IUPAC name of calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate (CID 101295860) is calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate.
What is the SMILES notation for calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate?
The canonical SMILES for calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate is CCCCCCCCCCCc1cccc(O)c1Oc1ccccc1S(=O)(=O)O.CCCCCCCCCCCc1cccc([O-])c1Oc1ccccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate?
The InChIKey is XODFRYDSWHLFIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-14-19-15-13-16-20(24)23(19)28-21-17-11-12-18-22(21)29(25,26)27;/h2*11-13,15-18,24H,2-10,14H2,1H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate?
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate has a molecular weight of 879.20 g/mol, XLogP of 11.65, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate is sourced from PubChem (CID 101295860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).