calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate

C42H54CaO10S2 — CID 101294606

IUPACcalcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCc1cc(Oc2cccc(S(=O)(=O)O)c2)ccc1O.CCCCCCCCCc1cc(Oc2cccc(S(=O)(=O)[O-])c2)ccc1[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-10-17-15-19(13-14-21(17)22)26-18-11-9-12-20(16-18)27(23,24)25;/h2*9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyWHRLPAPDHNVKGR-UHFFFAOYSA-L
MW823.10 g/mol
LogP10.09
Rot. Bonds22

About calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate

calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate (PubChem CID 101294606) has the molecular formula C42H54CaO10S2 and a molecular weight of 823.10 g/mol. Its IUPAC name is calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
PubChem CID101294606
Molecular FormulaC42H54CaO10S2
Molecular Weight823.10 g/mol
Exact Mass822.28
IUPAC Namecalcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCCc1cc(Oc2cccc(S(=O)(=O)O)c2)ccc1O.CCCCCCCCCc1cc(Oc2cccc(S(=O)(=O)[O-])c2)ccc1[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-10-17-15-19(13-14-21(17)22)26-18-11-9-12-20(16-18)27(23,24)25;/h2*9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyWHRLPAPDHNVKGR-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

calcium;4-hydroxy-3-tridecylbenzenesulfonic acid;4-oxido-3-tridecylbenzenesulfonate
CID 101301503
calcium;3-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;3-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296821
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
calcium;3-(2-decyl-3-hydroxyphenoxy)benzenesulfonic acid;3-(2-decyl-3-oxidophenoxy)benzenesulfonate
CID 101295384
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280

Frequently Asked Questions

What is the IUPAC name of calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate (CID 101294606) is calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate is CCCCCCCCCc1cc(Oc2cccc(S(=O)(=O)O)c2)ccc1O.CCCCCCCCCc1cc(Oc2cccc(S(=O)(=O)[O-])c2)ccc1[O-].[Ca+2].
What is the InChIKey of calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate?
The InChIKey is WHRLPAPDHNVKGR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-10-17-15-19(13-14-21(17)22)26-18-11-9-12-20(16-18)27(23,24)25;/h2*9,11-16,22H,2-8,10H2,1H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate?
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-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;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101294606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).