calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate

C44H58CaO10S2 — CID 101295305

IUPACcalcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
SMILESCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O.CCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-12-15-19-20(27-18-13-10-9-11-14-18)16-17-21(22(19)23)28(24,25)26;/h2*9-11,13-14,16-17,23H,2-8,12,15H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyCHSDROSKHNRCQL-UHFFFAOYSA-L
MW851.15 g/mol
LogP10.87
Rot. Bonds24

About calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate

calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate (PubChem CID 101295305) has the molecular formula C44H58CaO10S2 and a molecular weight of 851.15 g/mol. Its IUPAC name is calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
PubChem CID101295305
Molecular FormulaC44H58CaO10S2
Molecular Weight851.15 g/mol
Exact Mass850.31
IUPAC Namecalcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
SMILESCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O.CCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-12-15-19-20(27-18-13-10-9-11-14-18)16-17-21(22(19)23)28(24,25)26;/h2*9-11,13-14,16-17,23H,2-8,12,15H2,1H3,(H,24,25,26);/q;;+2/p-2
InChIKeyCHSDROSKHNRCQL-UHFFFAOYSA-L
XLogP10.87
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.15
LogP ≤ 510.87
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

3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate
CID 101293756
disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
CID 23198636
calcium;2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-3-tetradecylbenzenesulfonate
CID 101297202
calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
CID 101294491
calcium;3-hydroxy-5-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-5-phenoxy-2-tetradecylbenzenesulfonate
CID 101297215
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
CID 101291226
calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
CID 101291222
calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
CID 101292063
calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
CID 101293763

Frequently Asked Questions

What is the IUPAC name of calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate?
The IUPAC name of calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate (CID 101295305) is calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate?
The canonical SMILES for calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate is CCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O.CCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate?
The InChIKey is CHSDROSKHNRCQL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H30O5S.Ca/c2*1-2-3-4-5-6-7-8-12-15-19-20(27-18-13-10-9-11-14-18)16-17-21(22(19)23)28(24,25)26;/h2*9-11,13-14,16-17,23H,2-8,12,15H2,1H3,(H,24,25,26);/q;;+2/p-2.
What are the key properties of calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate?
calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate has a molecular weight of 851.15 g/mol, XLogP of 10.87, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate is sourced from PubChem (CID 101295305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).