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

C36H42CaO10S2 — CID 101291352

IUPACcalcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCc1c(Oc2cccc(O)c2)cccc1S(=O)(=O)O.CCCCCCc1c(Oc2cccc([O-])c2)cccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-10-16-17(11-7-12-18(16)24(20,21)22)23-15-9-6-8-14(19)13-15;/h2*6-9,11-13,19H,2-5,10H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyMFBIEXANYHEDMN-UHFFFAOYSA-L
MW738.93 g/mol
LogP7.75
Rot. Bonds16

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

calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate (PubChem CID 101291352) has the molecular formula C36H42CaO10S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
PubChem CID101291352
Molecular FormulaC36H42CaO10S2
Molecular Weight738.93 g/mol
Exact Mass738.18
IUPAC Namecalcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCc1c(Oc2cccc(O)c2)cccc1S(=O)(=O)O.CCCCCCc1c(Oc2cccc([O-])c2)cccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-10-16-17(11-7-12-18(16)24(20,21)22)23-15-9-6-8-14(19)13-15;/h2*6-9,11-13,19H,2-5,10H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyMFBIEXANYHEDMN-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'}

Analyze calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;2-decyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101295324
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
calcium;5-(3-hydroxyphenoxy)-2-octylbenzenesulfonic acid;2-octyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101293964
calcium;2-decyl-6-(3-hydroxyphenoxy)benzenesulfonic acid;2-decyl-6-(3-oxidophenoxy)benzenesulfonate
CID 101295312
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
calcium;5-hydroxy-2-(3-undecylphenoxy)benzenesulfonic acid;5-oxido-2-(3-undecylphenoxy)benzenesulfonate
CID 101295825
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248

Frequently Asked Questions

What is the IUPAC name of calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate (CID 101291352) is calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate is CCCCCCc1c(Oc2cccc(O)c2)cccc1S(=O)(=O)O.CCCCCCc1c(Oc2cccc([O-])c2)cccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate?
The InChIKey is MFBIEXANYHEDMN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-5-10-16-17(11-7-12-18(16)24(20,21)22)23-15-9-6-8-14(19)13-15;/h2*6-9,11-13,19H,2-5,10H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate?
calcium;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-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;2-hexyl-3-(3-hydroxyphenoxy)benzenesulfonic acid;2-hexyl-3-(3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101291352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).