calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate

C40H50CaO10S2 — CID 101293748

IUPACcalcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate
SMILESCCCCCCCCc1cc(O)cc(S(=O)(=O)O)c1Oc1ccccc1.CCCCCCCCc1cc([O-])cc(S(=O)(=O)[O-])c1Oc1ccccc1.[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-17(21)15-19(26(22,23)24)20(16)25-18-12-9-7-10-13-18;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyWJHOOOKRAWARIH-UHFFFAOYSA-L
MW795.04 g/mol
LogP9.31
Rot. Bonds20

About calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate

calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate (PubChem CID 101293748) has the molecular formula C40H50CaO10S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate
PubChem CID101293748
Molecular FormulaC40H50CaO10S2
Molecular Weight795.04 g/mol
Exact Mass794.25
IUPAC Namecalcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate
SMILESCCCCCCCCc1cc(O)cc(S(=O)(=O)O)c1Oc1ccccc1.CCCCCCCCc1cc([O-])cc(S(=O)(=O)[O-])c1Oc1ccccc1.[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-17(21)15-19(26(22,23)24)20(16)25-18-12-9-7-10-13-18;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyWJHOOOKRAWARIH-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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Launch Full Analysis

Related Compounds

calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
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-hydroxy-5-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-5-phenoxy-2-tetradecylbenzenesulfonate
CID 101297215
calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
CID 101293763
calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
CID 101292063
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
CID 101291226
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087

Frequently Asked Questions

What is the IUPAC name of calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate?
The IUPAC name of calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate (CID 101293748) is calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate?
The canonical SMILES for calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate is CCCCCCCCc1cc(O)cc(S(=O)(=O)O)c1Oc1ccccc1.CCCCCCCCc1cc([O-])cc(S(=O)(=O)[O-])c1Oc1ccccc1.[Ca+2].
What is the InChIKey of calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate?
The InChIKey is WJHOOOKRAWARIH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-17(21)15-19(26(22,23)24)20(16)25-18-12-9-7-10-13-18;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate?
calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate 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-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate is sourced from PubChem (CID 101293748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).