calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate

C44H58CaO10S2 — CID 101295384

IUPACcalcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1c(O)cccc1Oc1cccc(S(=O)(=O)O)c1.CCCCCCCCCCc1c([O-])cccc1Oc1cccc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-14-20-21(23)15-11-16-22(20)27-18-12-10-13-19(17-18)28(24,25)26;/h2*10-13,15-17,23H,2-9,14H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyVGNHXMOEHWWVEP-UHFFFAOYSA-L
MW851.15 g/mol
LogP10.87
Rot. Bonds24

About calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate

calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate (PubChem CID 101295384) has the molecular formula C44H58CaO10S2 and a molecular weight of 851.15 g/mol. Its IUPAC name is calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
PubChem CID101295384
Molecular FormulaC44H58CaO10S2
Molecular Weight851.15 g/mol
Exact Mass850.31
IUPAC Namecalcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCCc1c(O)cccc1Oc1cccc(S(=O)(=O)O)c1.CCCCCCCCCCc1c([O-])cccc1Oc1cccc(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-14-20-21(23)15-11-16-22(20)27-18-12-10-13-19(17-18)28(24,25)26;/h2*10-13,15-17,23H,2-9,14H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyVGNHXMOEHWWVEP-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

potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
sodium 2-heptyl-3-(4-sulfophenoxy)phenolate
CID 101291885
sodium 2-hexyl-3-(4-sulfophenoxy)phenolate
CID 101291517
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
calcium;2-(3-hydroxy-2-tridecylphenoxy)benzenesulfonic acid;2-(3-oxido-2-tridecylphenoxy)benzenesulfonate
CID 101296813
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101296064
3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011

Frequently Asked Questions

What is the IUPAC name of calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate (CID 101295384) is calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate is CCCCCCCCCCc1c(O)cccc1Oc1cccc(S(=O)(=O)O)c1.CCCCCCCCCCc1c([O-])cccc1Oc1cccc(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate?
The InChIKey is VGNHXMOEHWWVEP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-9-14-20-21(23)15-11-16-22(20)27-18-12-10-13-19(17-18)28(24,25)26;/h2*10-13,15-17,23H,2-9,14H2,1H3,(H,24,25,26);/q;;+2/p-2.
What are the key properties of calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate?
calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-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;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101295384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).