calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate

C52H74CaO10S2 — CID 101297201

IUPACcalcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1ccc(O)c(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCCCCCCCCCc1ccc([O-])c(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-20-21-24(27)25(26(22)32(28,29)30)31-23-18-15-13-16-19-23;/h2*13,15-16,18-21,27H,2-12,14,17H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeyZATVFMSKFXEXAQ-UHFFFAOYSA-L
MW963.37 g/mol
LogP13.99
Rot. Bonds32

About calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate

calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate (PubChem CID 101297201) has the molecular formula C52H74CaO10S2 and a molecular weight of 963.37 g/mol. Its IUPAC name is calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
PubChem CID101297201
Molecular FormulaC52H74CaO10S2
Molecular Weight963.37 g/mol
Exact Mass962.43
IUPAC Namecalcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1ccc(O)c(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCCCCCCCCCc1ccc([O-])c(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-20-21-24(27)25(26(22)32(28,29)30)31-23-18-15-13-16-19-23;/h2*13,15-16,18-21,27H,2-12,14,17H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeyZATVFMSKFXEXAQ-UHFFFAOYSA-L
XLogP13.99
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.37
LogP ≤ 513.99
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

sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899
potassium 3-phenoxy-2-sulfo-4-undecylphenolate
CID 101295650
sodium 4-hexyl-3-phenoxy-2-sulfophenolate
CID 101291191
calcium;2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-3-tetradecylbenzenesulfonate
CID 101297202
calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
CID 101294491
calcium;2-decyl-6-hydroxy-4-phenoxybenzenesulfonic acid;2-decyl-6-oxido-4-phenoxybenzenesulfonate
CID 101295309
calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
CID 101291222
calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
CID 101297199
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
calcium;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
CID 101294589
calcium;2-hydroxy-6-phenoxy-4-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-4-tetradecylbenzenesulfonate
CID 101297205
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948

Frequently Asked Questions

What is the IUPAC name of calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate?
The IUPAC name of calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate (CID 101297201) is calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate.
What is the SMILES notation for calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate?
The canonical SMILES for calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate is CCCCCCCCCCCCCCc1ccc(O)c(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCCCCCCCCCc1ccc([O-])c(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate?
The InChIKey is ZATVFMSKFXEXAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-20-21-24(27)25(26(22)32(28,29)30)31-23-18-15-13-16-19-23;/h2*13,15-16,18-21,27H,2-12,14,17H2,1H3,(H,28,29,30);/q;;+2/p-2.
What are the key properties of calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate?
calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate has a molecular weight of 963.37 g/mol, XLogP of 13.99, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate is sourced from PubChem (CID 101297201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).