calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate

C44H58CaO10S2 — CID 101295314

IUPACcalcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.CCCCCCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-12-18-15-16-21(22(17-18)28(24,25)26)27-20-14-11-10-13-19(20)23;/h2*10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyRQZOSSVWQPNDPX-UHFFFAOYSA-L
MW851.15 g/mol
LogP10.87
Rot. Bonds24

About calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate

calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate (PubChem CID 101295314) has the molecular formula C44H58CaO10S2 and a molecular weight of 851.15 g/mol. Its IUPAC name is calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
PubChem CID101295314
Molecular FormulaC44H58CaO10S2
Molecular Weight851.15 g/mol
Exact Mass850.31
IUPAC Namecalcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.CCCCCCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-12-18-15-16-21(22(17-18)28(24,25)26)27-20-14-11-10-13-19(20)23;/h2*10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyRQZOSSVWQPNDPX-UHFFFAOYSA-L
XLogP10.87
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.15
LogP ≤ 510.87
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;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101291342
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
calcium;2-(3-hydroxy-2-tridecylphenoxy)benzenesulfonic acid;2-(3-oxido-2-tridecylphenoxy)benzenesulfonate
CID 101296813
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471

Frequently Asked Questions

What is the IUPAC name of calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate (CID 101295314) is calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate is CCCCCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.CCCCCCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate?
The InChIKey is RQZOSSVWQPNDPX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-12-18-15-16-21(22(17-18)28(24,25)26)27-20-14-11-10-13-19(20)23;/h2*10-11,13-17,23H,2-9,12H2,1H3,(H,24,25,26);/q;;+2/p-2.
What are the key properties of calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate?
calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate has a molecular weight of 851.15 g/mol, XLogP of 10.87, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101295314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).