calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate

C40H50CaO10S2 — CID 101293964

IUPACcalcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCc1ccc(Oc2cccc(O)c2)cc1S(=O)(=O)O.CCCCCCCCc1ccc(Oc2cccc([O-])c2)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-9-16-12-13-19(15-20(16)26(22,23)24)25-18-11-8-10-17(21)14-18;/h2*8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyZDEBMZXRFXDQHF-UHFFFAOYSA-L
MW795.04 g/mol
LogP9.31
Rot. Bonds20

About calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate

calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate (PubChem CID 101293964) has the molecular formula C40H50CaO10S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
PubChem CID101293964
Molecular FormulaC40H50CaO10S2
Molecular Weight795.04 g/mol
Exact Mass794.25
IUPAC Namecalcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCc1ccc(Oc2cccc(O)c2)cc1S(=O)(=O)O.CCCCCCCCc1ccc(Oc2cccc([O-])c2)cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-9-16-12-13-19(15-20(16)26(22,23)24)25-18-11-8-10-17(21)14-18;/h2*8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyZDEBMZXRFXDQHF-UHFFFAOYSA-L
XLogP9.31
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 59.31
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

calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
CID 101296286
calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
CID 101297246
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
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
calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
CID 101295312
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
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-(2-hexyl-6-sulfophenoxy)phenolate
CID 101291269

Frequently Asked Questions

What is the IUPAC name of calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate (CID 101293964) is calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate is CCCCCCCCc1ccc(Oc2cccc(O)c2)cc1S(=O)(=O)O.CCCCCCCCc1ccc(Oc2cccc([O-])c2)cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate?
The InChIKey is ZDEBMZXRFXDQHF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-9-16-12-13-19(15-20(16)26(22,23)24)25-18-11-8-10-17(21)14-18;/h2*8,10-15,21H,2-7,9H2,1H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate?
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate has a molecular weight of 795.04 g/mol, XLogP of 9.31, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101293964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).