calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate

C24H32CaO7S2 — CID 58843945

IUPACcalcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/C24H34O7S2.Ca/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-23(24(18-20)33(28,29)30)31-21-14-12-15-22(19-21)32(25,26)27;/h12,14-19H,2-11,13H2,1H3,(H,25,26,27)(H,28,29,30);/q;+2/p-2
InChIKeyPZBUIWSTTFJOME-UHFFFAOYSA-L
MW536.73 g/mol
LogP5.37
Rot. Bonds15

About calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate

calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate (PubChem CID 58843945) has the molecular formula C24H32CaO7S2 and a molecular weight of 536.73 g/mol. Its IUPAC name is calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
PubChem CID58843945
Molecular FormulaC24H32CaO7S2
Molecular Weight536.73 g/mol
Exact Mass536.12
IUPAC Namecalcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/C24H34O7S2.Ca/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-23(24(18-20)33(28,29)30)31-21-14-12-15-22(19-21)32(25,26)27;/h12,14-19H,2-11,13H2,1H3,(H,25,26,27)(H,28,29,30);/q;+2/p-2
InChIKeyPZBUIWSTTFJOME-UHFFFAOYSA-L
XLogP5.37
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
disodium;5-(3-dodecylphenoxy)benzene-1,3-disulfonate
CID 101303589
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
potassium 3-hexadecylbenzenesulfonate
CID 23666632
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825

Frequently Asked Questions

What is the IUPAC name of calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate?
The IUPAC name of calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate (CID 58843945) is calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate.
What is the SMILES notation for calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate?
The canonical SMILES for calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate is CCCCCCCCCCCCc1ccc(Oc2cccc(S(=O)(=O)[O-])c2)c(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate?
The InChIKey is PZBUIWSTTFJOME-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H34O7S2.Ca/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-23(24(18-20)33(28,29)30)31-21-14-12-15-22(19-21)32(25,26)27;/h12,14-19H,2-11,13H2,1H3,(H,25,26,27)(H,28,29,30);/q;+2/p-2.
What are the key properties of calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate?
calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate has a molecular weight of 536.73 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 5-dodecyl-2-(3-sulfonatophenoxy)benzenesulfonate is sourced from PubChem (CID 58843945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).