calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate

C42H54CaO10S2 — CID 101294533

IUPACcalcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCc1ccc(Oc2ccccc2O)cc1S(=O)(=O)O.CCCCCCCCCc1ccc(Oc2ccccc2[O-])cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-11-17-14-15-18(16-21(17)27(23,24)25)26-20-13-10-9-12-19(20)22;/h2*9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyZYUZUSPKKCASMW-UHFFFAOYSA-L
MW823.10 g/mol
LogP10.09
Rot. Bonds22

About calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate

calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate (PubChem CID 101294533) has the molecular formula C42H54CaO10S2 and a molecular weight of 823.10 g/mol. Its IUPAC name is calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
PubChem CID101294533
Molecular FormulaC42H54CaO10S2
Molecular Weight823.10 g/mol
Exact Mass822.28
IUPAC Namecalcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCc1ccc(Oc2ccccc2O)cc1S(=O)(=O)O.CCCCCCCCCc1ccc(Oc2ccccc2[O-])cc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-11-17-14-15-18(16-21(17)27(23,24)25)26-20-13-10-9-12-19(20)22;/h2*9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyZYUZUSPKKCASMW-UHFFFAOYSA-L
XLogP10.09
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 510.09
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

potassium 2-(3-sulfo-4-tetradecylphenoxy)phenolate
CID 101297124
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793
sodium 2-(4-sulfo-3-undecylphenoxy)phenolate
CID 101295515
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;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101295314
calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101291342
sodium 2-hexyl-5-(2-sulfophenoxy)phenolate
CID 101291519
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;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate (CID 101294533) is calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate is CCCCCCCCCc1ccc(Oc2ccccc2O)cc1S(=O)(=O)O.CCCCCCCCCc1ccc(Oc2ccccc2[O-])cc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate?
The InChIKey is ZYUZUSPKKCASMW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-11-17-14-15-18(16-21(17)27(23,24)25)26-20-13-10-9-12-19(20)22;/h2*9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate?
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate has a molecular weight of 823.10 g/mol, XLogP of 10.09, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101294533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).