calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate

C46H62CaO10S2 — CID 101295825

IUPACcalcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCc1cccc(Oc2ccc(O)cc2S(=O)(=O)O)c1.CCCCCCCCCCCc1cccc(Oc2ccc([O-])cc2S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-21(17-19)28-22-16-15-20(24)18-23(22)29(25,26)27;/h2*11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyDEGFKPGEDPDBER-UHFFFAOYSA-L
MW879.20 g/mol
LogP11.65
Rot. Bonds26

About calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate

calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate (PubChem CID 101295825) has the molecular formula C46H62CaO10S2 and a molecular weight of 879.20 g/mol. Its IUPAC name is calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
PubChem CID101295825
Molecular FormulaC46H62CaO10S2
Molecular Weight879.20 g/mol
Exact Mass878.34
IUPAC Namecalcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCc1cccc(Oc2ccc(O)cc2S(=O)(=O)O)c1.CCCCCCCCCCCc1cccc(Oc2ccc([O-])cc2S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-21(17-19)28-22-16-15-20(24)18-23(22)29(25,26)27;/h2*11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;;+2/p-2
InChIKeyDEGFKPGEDPDBER-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'}

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Related Compounds

potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101291352
calcium;2-decyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101295324
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
CID 58843945
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471

Frequently Asked Questions

What is the IUPAC name of calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate?
The IUPAC name of calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate (CID 101295825) is calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate.
What is the SMILES notation for calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate?
The canonical SMILES for calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate is CCCCCCCCCCCc1cccc(Oc2ccc(O)cc2S(=O)(=O)O)c1.CCCCCCCCCCCc1cccc(Oc2ccc([O-])cc2S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate?
The InChIKey is DEGFKPGEDPDBER-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H32O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-21(17-19)28-22-16-15-20(24)18-23(22)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;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate?
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-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;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate is sourced from PubChem (CID 101295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).