calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate

C42H54CaO10S2 — CID 101294491

IUPACcalcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
SMILESCCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1O.CCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-9-12-17-15-16-19(21(20(17)22)27(23,24)25)26-18-13-10-8-11-14-18;/h2*8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyDIQUSCLOVUNYSL-UHFFFAOYSA-L
MW823.10 g/mol
LogP10.09
Rot. Bonds22

About calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate

calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate (PubChem CID 101294491) has the molecular formula C42H54CaO10S2 and a molecular weight of 823.10 g/mol. Its IUPAC name is calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
PubChem CID101294491
Molecular FormulaC42H54CaO10S2
Molecular Weight823.10 g/mol
Exact Mass822.28
IUPAC Namecalcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
SMILESCCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1O.CCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-9-12-17-15-16-19(21(20(17)22)27(23,24)25)26-18-13-10-8-11-14-18;/h2*8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;;+2/p-2
InChIKeyDIQUSCLOVUNYSL-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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Launch Full Analysis

Related Compounds

calcium;2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-3-tetradecylbenzenesulfonate
CID 101297202
2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
calcium;3-hydroxy-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
CID 101297201
calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
CID 101291222
calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
CID 101297199
calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
CID 101295305
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
sodium 4-dodecyl-3-phenoxy-2-sulfophenolate
CID 101295899

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate?
The IUPAC name of calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate (CID 101294491) is calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate?
The canonical SMILES for calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate is CCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1O.CCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate?
The InChIKey is DIQUSCLOVUNYSL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H28O5S.Ca/c2*1-2-3-4-5-6-7-9-12-17-15-16-19(21(20(17)22)27(23,24)25)26-18-13-10-8-11-14-18;/h2*8,10-11,13-16,22H,2-7,9,12H2,1H3,(H,23,24,25);/q;;+2/p-2.
What are the key properties of calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate?
calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate 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;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate is sourced from PubChem (CID 101294491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).