calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate

C42H54CaO10S2 — CID 101294554

IUPACcalcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
SMILESCCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-11-17-12-9-10-13-19(17)26-20-16-18(22)14-15-21(20)27(23,24)25;/h2*9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyGWFLAVUBSOPQPQ-UHFFFAOYSA-L
MW823.10 g/mol
LogP10.09
Rot. Bonds22

About calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate

calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate (PubChem CID 101294554) has the molecular formula C42H54CaO10S2 and a molecular weight of 823.10 g/mol. Its IUPAC name is calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate.

Molecular Properties

Compound Namecalcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
PubChem CID101294554
Molecular FormulaC42H54CaO10S2
Molecular Weight823.10 g/mol
Exact Mass822.28
IUPAC Namecalcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate
SMILESCCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-11-17-12-9-10-13-19(17)26-20-16-18(22)14-15-21(20)27(23,24)25;/h2*9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyGWFLAVUBSOPQPQ-UHFFFAOYSA-L
XLogP10.09
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 510.09
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-tridecylphenoxy)benzenesulfonic acid;4-oxido-2-(2-tridecylphenoxy)benzenesulfonate
CID 101296785
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-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
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-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate?
The IUPAC name of calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate (CID 101294554) is calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate.
What is the SMILES notation for calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate?
The canonical SMILES for calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate is CCCCCCCCCc1ccccc1Oc1cc(O)ccc1S(=O)(=O)O.CCCCCCCCCc1ccccc1Oc1cc([O-])ccc1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate?
The InChIKey is GWFLAVUBSOPQPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-8-11-17-12-9-10-13-19(17)26-20-16-18(22)14-15-21(20)27(23,24)25;/h2*9-10,12-16,22H,2-8,11H2,1H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate?
calcium;4-hydroxy-2-(2-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate has a molecular weight of 823.10 g/mol, XLogP of 10.09, 22 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-nonylphenoxy)benzenesulfonic acid;2-(2-nonylphenoxy)-4-oxidobenzenesulfonate is sourced from PubChem (CID 101294554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).