calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate

C40H66CaO8S2 — CID 101301542

IUPACcalcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCCCCCCc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H34O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-17-19(21)15-16-20(18)25(22,23)24;/h2*15-17,21H,2-14H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyNGJQZBFMZHWXSY-UHFFFAOYSA-L
MW779.17 g/mol
LogP10.41
Rot. Bonds28

About calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate

calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate (PubChem CID 101301542) has the molecular formula C40H66CaO8S2 and a molecular weight of 779.17 g/mol. Its IUPAC name is calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
PubChem CID101301542
Molecular FormulaC40H66CaO8S2
Molecular Weight779.17 g/mol
Exact Mass778.38
IUPAC Namecalcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCCCCCCc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C20H34O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-17-19(21)15-16-20(18)25(22,23)24;/h2*15-17,21H,2-14H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyNGJQZBFMZHWXSY-UHFFFAOYSA-L
XLogP10.41
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.17
LogP ≤ 510.41
H-Bond Donors ≤ 52
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

sodium 4-sulfo-3-tridecylphenolate
CID 101301492
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554
calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
CID 101296785
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
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
potassium 3-sulfo-4-tetradecylphenolate
CID 101301518
calcium;5-hydroxy-3-octyl-2-phenoxybenzenesulfonic acid;3-octyl-5-oxido-2-phenoxybenzenesulfonate
CID 101293748
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801

Frequently Asked Questions

What is the IUPAC name of calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate?
The IUPAC name of calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate (CID 101301542) is calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate.
What is the SMILES notation for calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate?
The canonical SMILES for calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate is CCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCCCCCCc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate?
The InChIKey is NGJQZBFMZHWXSY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H34O4S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-17-19(21)15-16-20(18)25(22,23)24;/h2*15-17,21H,2-14H2,1H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate?
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate has a molecular weight of 779.17 g/mol, XLogP of 10.41, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate is sourced from PubChem (CID 101301542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).