calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate

C48H66CaO10S2 — CID 101296348

IUPACcalcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1cc(O)cc(Oc2cccc(S(=O)(=O)O)c2)c1.CCCCCCCCCCCCc1cc([O-])cc(Oc2cccc(S(=O)(=O)[O-])c2)c1.[Ca+2]
InChIInChI=1S/2C24H34O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-20-16-21(25)18-23(17-20)29-22-14-12-15-24(19-22)30(26,27)28;/h2*12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;;+2/p-2
InChIKeyGXDXYSWQQWEOBJ-UHFFFAOYSA-L
MW907.26 g/mol
LogP12.43
Rot. Bonds28

About calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate

calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate (PubChem CID 101296348) has the molecular formula C48H66CaO10S2 and a molecular weight of 907.26 g/mol. Its IUPAC name is calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
PubChem CID101296348
Molecular FormulaC48H66CaO10S2
Molecular Weight907.26 g/mol
Exact Mass906.37
IUPAC Namecalcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1cc(O)cc(Oc2cccc(S(=O)(=O)O)c2)c1.CCCCCCCCCCCCc1cc([O-])cc(Oc2cccc(S(=O)(=O)[O-])c2)c1.[Ca+2]
InChIInChI=1S/2C24H34O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-20-16-21(25)18-23(17-20)29-22-14-12-15-24(19-22)30(26,27)28;/h2*12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;;+2/p-2
InChIKeyGXDXYSWQQWEOBJ-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;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-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

sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295720
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855

Frequently Asked Questions

What is the IUPAC name of calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate (CID 101296348) is calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate is CCCCCCCCCCCCc1cc(O)cc(Oc2cccc(S(=O)(=O)O)c2)c1.CCCCCCCCCCCCc1cc([O-])cc(Oc2cccc(S(=O)(=O)[O-])c2)c1.[Ca+2].
What is the InChIKey of calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate?
The InChIKey is GXDXYSWQQWEOBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H34O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-13-20-16-21(25)18-23(17-20)29-22-14-12-15-24(19-22)30(26,27)28;/h2*12,14-19,25H,2-11,13H2,1H3,(H,26,27,28);/q;;+2/p-2.
What are the key properties of calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate?
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-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;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101296348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).