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

C36H42CaO10S2 — CID 101291222

IUPACcalcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
SMILESCCCCCCc1c(O)ccc(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCc1c([O-])ccc(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-8-11-15-16(19)12-13-17(18(15)24(20,21)22)23-14-9-6-5-7-10-14;/h2*5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyQSOWCXOZMBXKPJ-UHFFFAOYSA-L
MW738.93 g/mol
LogP7.75
Rot. Bonds16

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

calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate (PubChem CID 101291222) has the molecular formula C36H42CaO10S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
PubChem CID101291222
Molecular FormulaC36H42CaO10S2
Molecular Weight738.93 g/mol
Exact Mass738.18
IUPAC Namecalcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate
SMILESCCCCCCc1c(O)ccc(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCc1c([O-])ccc(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-8-11-15-16(19)12-13-17(18(15)24(20,21)22)23-14-9-6-5-7-10-14;/h2*5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyQSOWCXOZMBXKPJ-UHFFFAOYSA-L
XLogP7.75
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 57.75
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-hydroxy-6-phenoxy-2-tetradecylbenzenesulfonic acid;3-oxido-6-phenoxy-2-tetradecylbenzenesulfonate
CID 101297199
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;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate?
The IUPAC name of calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate (CID 101291222) is calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate?
The canonical SMILES for calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate is CCCCCCc1c(O)ccc(Oc2ccccc2)c1S(=O)(=O)O.CCCCCCc1c([O-])ccc(Oc2ccccc2)c1S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate?
The InChIKey is QSOWCXOZMBXKPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-8-11-15-16(19)12-13-17(18(15)24(20,21)22)23-14-9-6-5-7-10-14;/h2*5-7,9-10,12-13,19H,2-4,8,11H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate?
calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate has a molecular weight of 738.93 g/mol, XLogP of 7.75, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-hexyl-3-hydroxy-6-phenoxybenzenesulfonic acid;2-hexyl-3-oxido-6-phenoxybenzenesulfonate is sourced from PubChem (CID 101291222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).