calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate

C46H62CaO10S2 — CID 101295855

IUPACcalcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2)c(O)c1.CCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)c([O-])c1.[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-12-19-15-16-23(22(24)17-19)28-20-13-11-14-21(18-20)29(25,26)27;/h2*11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyYPIVASNPMDCMJG-UHFFFAOYSA-L
MW879.20 g/mol
LogP11.65
Rot. Bonds26

About calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate

calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate (PubChem CID 101295855) has the molecular formula C46H62CaO10S2 and a molecular weight of 879.20 g/mol. Its IUPAC name is calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
PubChem CID101295855
Molecular FormulaC46H62CaO10S2
Molecular Weight879.20 g/mol
Exact Mass878.34
IUPAC Namecalcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2)c(O)c1.CCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)c([O-])c1.[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-12-19-15-16-23(22(24)17-19)28-20-13-11-14-21(18-20)29(25,26)27;/h2*11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyYPIVASNPMDCMJG-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;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-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

3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
CID 101295384
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549

Frequently Asked Questions

What is the IUPAC name of calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate?
The IUPAC name of calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate (CID 101295855) is calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate.
What is the SMILES notation for calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate?
The canonical SMILES for calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate is CCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)O)c2)c(O)c1.CCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)c([O-])c1.[Ca+2].
What is the InChIKey of calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate?
The InChIKey is YPIVASNPMDCMJG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-12-19-15-16-23(22(24)17-19)28-20-13-11-14-21(18-20)29(25,26)27;/h2*11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate?
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-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;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate is sourced from PubChem (CID 101295855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).