calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate

C40H50CaO10S2 — CID 101293756

IUPACcalcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate
SMILESCCCCCCCCc1cc(Oc2ccccc2)c(O)c(S(=O)(=O)O)c1.CCCCCCCCc1cc(Oc2ccccc2)c([O-])c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-18(25-17-12-9-7-10-13-17)20(21)19(15-16)26(22,23)24;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyGMQCFPPQOCGSSL-UHFFFAOYSA-L
MW795.04 g/mol
LogP9.31
Rot. Bonds20

About calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate

calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate (PubChem CID 101293756) has the molecular formula C40H50CaO10S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate
PubChem CID101293756
Molecular FormulaC40H50CaO10S2
Molecular Weight795.04 g/mol
Exact Mass794.25
IUPAC Namecalcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate
SMILESCCCCCCCCc1cc(Oc2ccccc2)c(O)c(S(=O)(=O)O)c1.CCCCCCCCc1cc(Oc2ccccc2)c([O-])c(S(=O)(=O)[O-])c1.[Ca+2]
InChIInChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-18(25-17-12-9-7-10-13-17)20(21)19(15-16)26(22,23)24;/h2*7,9-10,12-15,21H,2-6,8,11H2,1H3,(H,22,23,24);/q;;+2/p-2
InChIKeyGMQCFPPQOCGSSL-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;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
CID 101295305
calcium;2-hydroxy-6-phenoxy-4-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-4-tetradecylbenzenesulfonate
CID 101297205
3-hydroxy-2-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296370
2-hydroxy-6-phenoxy-4-undecylbenzenesulfonic acid
CID 101295414
potassium 5-octyl-3-phenoxy-2-sulfophenolate
CID 101293714
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
CID 101291226
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
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177

Frequently Asked Questions

What is the IUPAC name of calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate?
The IUPAC name of calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate (CID 101293756) is calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate?
The canonical SMILES for calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate is CCCCCCCCc1cc(Oc2ccccc2)c(O)c(S(=O)(=O)O)c1.CCCCCCCCc1cc(Oc2ccccc2)c([O-])c(S(=O)(=O)[O-])c1.[Ca+2].
What is the InChIKey of calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate?
The InChIKey is GMQCFPPQOCGSSL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H26O5S.Ca/c2*1-2-3-4-5-6-8-11-16-14-18(25-17-12-9-7-10-13-17)20(21)19(15-16)26(22,23)24;/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-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate?
calcium;2-hydroxy-5-octyl-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-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-3-phenoxybenzenesulfonic acid;5-octyl-2-oxido-3-phenoxybenzenesulfonate is sourced from PubChem (CID 101293756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).