calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate

C42H54CaO10S2 — CID 101294589

IUPACcalcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCc1cccc(O)c1Oc1ccc(S(=O)(=O)O)cc1.CCCCCCCCCc1cccc([O-])c1Oc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-10-17-11-9-12-20(22)21(17)26-18-13-15-19(16-14-18)27(23,24)25;/h2*9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyXXEKYJFCSQVFCM-UHFFFAOYSA-L
MW823.10 g/mol
LogP10.09
Rot. Bonds22

About calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate

calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate (PubChem CID 101294589) has the molecular formula C42H54CaO10S2 and a molecular weight of 823.10 g/mol. Its IUPAC name is calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
PubChem CID101294589
Molecular FormulaC42H54CaO10S2
Molecular Weight823.10 g/mol
Exact Mass822.28
IUPAC Namecalcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCc1cccc(O)c1Oc1ccc(S(=O)(=O)O)cc1.CCCCCCCCCc1cccc([O-])c1Oc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-10-17-11-9-12-20(22)21(17)26-18-13-15-19(16-14-18)27(23,24)25;/h2*9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyXXEKYJFCSQVFCM-UHFFFAOYSA-L
XLogP10.09
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 510.09
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;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-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

4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
CID 101294031
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
CID 101295860
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733
calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
CID 101297201
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296831
3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate
CID 101291885
sodium 2-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101291762

Frequently Asked Questions

What is the IUPAC name of calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate (CID 101294589) is calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate is CCCCCCCCCc1cccc(O)c1Oc1ccc(S(=O)(=O)O)cc1.CCCCCCCCCc1cccc([O-])c1Oc1ccc(S(=O)(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate?
The InChIKey is XXEKYJFCSQVFCM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-10-17-11-9-12-20(22)21(17)26-18-13-15-19(16-14-18)27(23,24)25;/h2*9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate?
calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate has a molecular weight of 823.10 g/mol, XLogP of 10.09, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101294589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).