calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate

C40H50CaO10S2 — CID 101294115

IUPACcalcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1O.CCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1[O-].[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-8-16-9-10-18(15-20(16)21)25-17-11-13-19(14-12-17)26(22,23)24;/h2*9-15,21H,2-8H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyJJHNSFNFJSPYBF-UHFFFAOYSA-L
MW795.04 g/mol
LogP9.31
Rot. Bonds20

About calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate

calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate (PubChem CID 101294115) has the molecular formula C40H50CaO10S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
PubChem CID101294115
Molecular FormulaC40H50CaO10S2
Molecular Weight795.04 g/mol
Exact Mass794.25
IUPAC Namecalcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
SMILESCCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1O.CCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1[O-].[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-8-16-9-10-18(15-20(16)21)25-17-11-13-19(14-12-17)26(22,23)24;/h2*9-15,21H,2-8H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyJJHNSFNFJSPYBF-UHFFFAOYSA-L
XLogP9.31
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 59.31
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

4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
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;4-(2-hydroxy-6-nonylphenoxy)benzenesulfonic acid;4-(2-nonyl-6-oxidophenoxy)benzenesulfonate
CID 101294589
calcium;2-dodecyl-5-(4-hydroxyphenoxy)benzenesulfonic acid;2-dodecyl-5-(4-oxidophenoxy)benzenesulfonate
CID 101296286
calcium;5-(4-hydroxyphenoxy)-2-tetradecylbenzenesulfonic acid;5-(4-oxidophenoxy)-2-tetradecylbenzenesulfonate
CID 101297246

Frequently Asked Questions

What is the IUPAC name of calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate?
The IUPAC name of calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate (CID 101294115) is calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate.
What is the SMILES notation for calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate?
The canonical SMILES for calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate is CCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2)cc1O.CCCCCCCCc1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1[O-].[Ca+2].
What is the InChIKey of calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate?
The InChIKey is JJHNSFNFJSPYBF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-7-8-16-9-10-18(15-20(16)21)25-17-11-13-19(14-12-17)26(22,23)24;/h2*9-15,21H,2-8H2,1H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate?
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate has a molecular weight of 795.04 g/mol, XLogP of 9.31, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate is sourced from PubChem (CID 101294115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).