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

C36H42CaO10S2 — CID 101291342

IUPACcalcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
SMILESCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.CCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-8-14-11-12-17(18(13-14)24(20,21)22)23-16-10-7-6-9-15(16)19;/h2*6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyRPNWWINQQGZLHR-UHFFFAOYSA-L
MW738.93 g/mol
LogP7.75
Rot. Bonds16

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

calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate (PubChem CID 101291342) has the molecular formula C36H42CaO10S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
PubChem CID101291342
Molecular FormulaC36H42CaO10S2
Molecular Weight738.93 g/mol
Exact Mass738.18
IUPAC Namecalcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
SMILESCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.CCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-8-14-11-12-17(18(13-14)24(20,21)22)23-16-10-7-6-9-15(16)19;/h2*6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyRPNWWINQQGZLHR-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

calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101295314
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-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate (CID 101291342) is calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate is CCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.CCCCCCc1ccc(Oc2ccccc2[O-])c(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate?
The InChIKey is RPNWWINQQGZLHR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-8-14-11-12-17(18(13-14)24(20,21)22)23-16-10-7-6-9-15(16)19;/h2*6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate?
calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate 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;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101291342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).