calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate

C40H50CaO10S2 — CID 101293763

IUPACcalcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
SMILESCCCCCCCCc1cc(S(=O)(=O)O)c(O)cc1Oc1ccccc1.CCCCCCCCc1cc(S(=O)(=O)[O-])c([O-])cc1Oc1ccccc1.[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-20(26(22,23)24)18(21)15-19(16)25-17-12-9-7-10-13-17;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyLODIMCAWRAFJOE-UHFFFAOYSA-L
MW795.04 g/mol
LogP9.31
Rot. Bonds20

About calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate

calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate (PubChem CID 101293763) has the molecular formula C40H50CaO10S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
PubChem CID101293763
Molecular FormulaC40H50CaO10S2
Molecular Weight795.04 g/mol
Exact Mass794.25
IUPAC Namecalcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
SMILESCCCCCCCCc1cc(S(=O)(=O)O)c(O)cc1Oc1ccccc1.CCCCCCCCc1cc(S(=O)(=O)[O-])c([O-])cc1Oc1ccccc1.[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-20(26(22,23)24)18(21)15-19(16)25-17-12-9-7-10-13-17;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyLODIMCAWRAFJOE-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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Launch Full Analysis

Related Compounds

calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
CID 101292063
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
CID 101291226
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533
calcium;2-decyl-6-hydroxy-4-phenoxybenzenesulfonic acid;2-decyl-6-oxido-4-phenoxybenzenesulfonate
CID 101295309

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate?
The IUPAC name of calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate (CID 101293763) is calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate?
The canonical SMILES for calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate is CCCCCCCCc1cc(S(=O)(=O)O)c(O)cc1Oc1ccccc1.CCCCCCCCc1cc(S(=O)(=O)[O-])c([O-])cc1Oc1ccccc1.[Ca+2].
What is the InChIKey of calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate?
The InChIKey is LODIMCAWRAFJOE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-20(26(22,23)24)18(21)15-19(16)25-17-12-9-7-10-13-17;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2.
What are the key properties of calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate?
calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate 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;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate is sourced from PubChem (CID 101293763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).