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

C36H42CaO10S2 — CID 101291226

IUPACcalcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
SMILESCCCCCCc1cc(S(=O)(=O)O)c(Oc2ccccc2)cc1O.CCCCCCc1cc(S(=O)(=O)[O-])c(Oc2ccccc2)cc1[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-6-9-14-12-18(24(20,21)22)17(13-16(14)19)23-15-10-7-5-8-11-15;/h2*5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyBIINLJYMUJSUQN-UHFFFAOYSA-L
MW738.93 g/mol
LogP7.75
Rot. Bonds16

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

calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate (PubChem CID 101291226) has the molecular formula C36H42CaO10S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate.

Molecular Properties

Compound Namecalcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
PubChem CID101291226
Molecular FormulaC36H42CaO10S2
Molecular Weight738.93 g/mol
Exact Mass738.18
IUPAC Namecalcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate
SMILESCCCCCCc1cc(S(=O)(=O)O)c(Oc2ccccc2)cc1O.CCCCCCc1cc(S(=O)(=O)[O-])c(Oc2ccccc2)cc1[O-].[Ca+2]
InChIInChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-6-9-14-12-18(24(20,21)22)17(13-16(14)19)23-15-10-7-5-8-11-15;/h2*5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22);/q;;+2/p-2
InChIKeyBIINLJYMUJSUQN-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;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
calcium;2-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid;2-(4-heptyl-3-oxidophenoxy)benzenesulfonate
CID 101292143
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
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
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
calcium;5-(2-hydroxyphenoxy)-2-nonylbenzenesulfonic acid;2-nonyl-5-(2-oxidophenoxy)benzenesulfonate
CID 101294533

Frequently Asked Questions

What is the IUPAC name of calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate?
The IUPAC name of calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate (CID 101291226) is calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate.
What is the SMILES notation for calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate?
The canonical SMILES for calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate is CCCCCCc1cc(S(=O)(=O)O)c(Oc2ccccc2)cc1O.CCCCCCc1cc(S(=O)(=O)[O-])c(Oc2ccccc2)cc1[O-].[Ca+2].
What is the InChIKey of calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate?
The InChIKey is BIINLJYMUJSUQN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H22O5S.Ca/c2*1-2-3-4-6-9-14-12-18(24(20,21)22)17(13-16(14)19)23-15-10-7-5-8-11-15;/h2*5,7-8,10-13,19H,2-4,6,9H2,1H3,(H,20,21,22);/q;;+2/p-2.
What are the key properties of calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate?
calcium;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-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;5-hexyl-4-hydroxy-2-phenoxybenzenesulfonic acid;5-hexyl-4-oxido-2-phenoxybenzenesulfonate is sourced from PubChem (CID 101291226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).