calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate

C52H74CaO10S2 — CID 101297199

IUPACcalcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1c(O)ccc(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCCCCCCCCCc1c([O-])ccc(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(27)20-21-25(26(23)32(28,29)30)31-22-17-14-13-15-18-22;/h2*13-15,17-18,20-21,27H,2-12,16,19H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeyKOTYVLPCMFFEIL-UHFFFAOYSA-L
MW963.37 g/mol
LogP13.99
Rot. Bonds32

About calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate

calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate (PubChem CID 101297199) has the molecular formula C52H74CaO10S2 and a molecular weight of 963.37 g/mol. Its IUPAC name is calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate.

Molecular Properties

Compound Namecalcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
PubChem CID101297199
Molecular FormulaC52H74CaO10S2
Molecular Weight963.37 g/mol
Exact Mass962.43
IUPAC Namecalcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCc1c(O)ccc(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCCCCCCCCCc1c([O-])ccc(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(27)20-21-25(26(23)32(28,29)30)31-22-17-14-13-15-18-22;/h2*13-15,17-18,20-21,27H,2-12,16,19H2,1H3,(H,28,29,30);/q;;+2/p-2
InChIKeyKOTYVLPCMFFEIL-UHFFFAOYSA-L
XLogP13.99
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.37
LogP ≤ 513.99
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;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
CID 101291222
calcium;2-hydroxy-6-phenoxy-4-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-4-tetradecylbenzenesulfonate
CID 101297205
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-2-phenoxy-6-tetradecylbenzenesulfonic acid;3-oxido-2-phenoxy-6-tetradecylbenzenesulfonate
CID 101297201
calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
CID 101295305
calcium;2-decyl-6-hydroxy-4-phenoxybenzenesulfonic acid;2-decyl-6-oxido-4-phenoxybenzenesulfonate
CID 101295309
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
disodium;3-nonyl-4-phenoxybenzene-1,2-disulfonate
CID 23198636
2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970

Frequently Asked Questions

What is the IUPAC name of calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate?
The IUPAC name of calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate (CID 101297199) is calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate.
What is the SMILES notation for calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate?
The canonical SMILES for calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate is CCCCCCCCCCCCCCc1c(O)ccc(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCCCCCCCCCc1c([O-])ccc(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate?
The InChIKey is KOTYVLPCMFFEIL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H38O5S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(27)20-21-25(26(23)32(28,29)30)31-22-17-14-13-15-18-22;/h2*13-15,17-18,20-21,27H,2-12,16,19H2,1H3,(H,28,29,30);/q;;+2/p-2.
What are the key properties of calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate?
calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate has a molecular weight of 963.37 g/mol, XLogP of 13.99, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate is sourced from PubChem (CID 101297199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).