calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate

C36H42CaO10S2 — CID 101291459

IUPACcalcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
SMILESCCCCCCc1ccccc1Oc1cccc(O)c1S(=O)(=O)O.CCCCCCc1ccccc1Oc1cccc([O-])c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-9-14-10-6-7-12-16(14)23-17-13-8-11-15(19)18(17)24(20,21)22;/h2*6-8,10-13,19H,2-5,9H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyINOPZQIKAIJAJZ-UHFFFAOYSA-L
MW738.93 g/mol
LogP7.75
Rot. Bonds16

About calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate

calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate (PubChem CID 101291459) has the molecular formula C36H42CaO10S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate.

Molecular Properties

Compound Namecalcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
PubChem CID101291459
Molecular FormulaC36H42CaO10S2
Molecular Weight738.93 g/mol
Exact Mass738.18
IUPAC Namecalcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate
SMILESCCCCCCc1ccccc1Oc1cccc(O)c1S(=O)(=O)O.CCCCCCc1ccccc1Oc1cccc([O-])c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-9-14-10-6-7-12-16(14)23-17-13-8-11-15(19)18(17)24(20,21)22;/h2*6-8,10-13,19H,2-5,9H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyINOPZQIKAIJAJZ-UHFFFAOYSA-L
XLogP7.75
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 57.75
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

2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
calcium;2-(2-hydroxyphenoxy)-6-octylbenzenesulfonic acid;2-octyl-6-(2-oxidophenoxy)benzenesulfonate
CID 101293948
potassium 2-(3-octyl-2-sulfophenoxy)phenolate
CID 101293888
calcium;4-hydroxy-3-(2-tetradecylphenoxy)benzenesulfonic acid;4-oxido-3-(2-tetradecylphenoxy)benzenesulfonate
CID 101297280
calcium;3-(2-hexylphenoxy)-4-hydroxybenzenesulfonic acid;3-(2-hexylphenoxy)-4-oxidobenzenesulfonate
CID 101291480
dicopper bis(2-nonyl-6-oxidobenzenesulfonate)
CID 173214566
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
sodium;1-nonyl-2-(2-nonylphenoxy)benzene;sulfate
CID 5463920
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
CID 101295860
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
potassium 2-(2-heptylphenoxy)-5-sulfophenolate
CID 101292001

Frequently Asked Questions

What is the IUPAC name of calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate?
The IUPAC name of calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate (CID 101291459) is calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate.
What is the SMILES notation for calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate?
The canonical SMILES for calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate is CCCCCCc1ccccc1Oc1cccc(O)c1S(=O)(=O)O.CCCCCCc1ccccc1Oc1cccc([O-])c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate?
The InChIKey is INOPZQIKAIJAJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-9-14-10-6-7-12-16(14)23-17-13-8-11-15(19)18(17)24(20,21)22;/h2*6-8,10-13,19H,2-5,9H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate?
calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate has a molecular weight of 738.93 g/mol, XLogP of 7.75, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(2-hexylphenoxy)-6-hydroxybenzenesulfonic acid;2-(2-hexylphenoxy)-6-oxidobenzenesulfonate is sourced from PubChem (CID 101291459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).