calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate

C50H70CaO10S2 — CID 101296785

IUPACcalcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-23(21)30-24-20-22(26)18-19-25(24)31(27,28)29;/h2*13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyVGYIHTLQBFCPPI-UHFFFAOYSA-L
MW935.31 g/mol
LogP13.21
Rot. Bonds30

About calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate

calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate (PubChem CID 101296785) has the molecular formula C50H70CaO10S2 and a molecular weight of 935.31 g/mol. Its IUPAC name is calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate.

Molecular Properties

Compound Namecalcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
PubChem CID101296785
Molecular FormulaC50H70CaO10S2
Molecular Weight935.31 g/mol
Exact Mass934.40
IUPAC Namecalcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
SMILESCCCCCCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-23(21)30-24-20-22(26)18-19-25(24)31(27,28)29;/h2*13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29);/q;;+2/p-2
InChIKeyVGYIHTLQBFCPPI-UHFFFAOYSA-L
XLogP13.21
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.31
LogP ≤ 513.21
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-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
CID 101294554
calcium;4-hydroxy-2-(2-octylphenoxy)benzenesulfonic acid;2-(2-octylphenoxy)-4-oxidobenzenesulfonate
CID 101293984
sodium 3-(2-octylphenoxy)-4-sulfophenolate
CID 101293840
sodium 4-hexyl-3-(2-sulfophenoxy)phenolate
CID 101291531
sodium 3-sulfo-4-(2-undecylphenoxy)phenolate
CID 101295527
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
sodium 4-(2-sulfophenoxy)-3-tetradecylphenolate
CID 101297035
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
calcium;2-(2-hydroxy-6-undecylphenoxy)benzenesulfonic acid;2-(2-oxido-6-undecylphenoxy)benzenesulfonate
CID 101295860

Frequently Asked Questions

What is the IUPAC name of calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate?
The IUPAC name of calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate (CID 101296785) is calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate.
What is the SMILES notation for calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate?
The canonical SMILES for calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate is CCCCCCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate?
The InChIKey is VGYIHTLQBFCPPI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H36O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-23(21)30-24-20-22(26)18-19-25(24)31(27,28)29;/h2*13-14,16-20,26H,2-12,15H2,1H3,(H,27,28,29);/q;;+2/p-2.
What are the key properties of calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate?
calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate has a molecular weight of 935.31 g/mol, XLogP of 13.21, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;4-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate is sourced from PubChem (CID 101296785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).