calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)

C22H30CaO8S2 — CID 161372918

IUPACcalcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)
SMILESCCCCC(c1ccc(O)cc1)S(=O)(=O)[O-].CCCCC(c1ccc(O)cc1)S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H16O4S.Ca/c2*1-2-3-4-11(16(13,14)15)9-5-7-10(12)8-6-9;/h2*5-8,11-12H,2-4H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyYJIIEVMIIKJZJU-UHFFFAOYSA-L
MW526.69 g/mol
LogP3.96
Rot. Bonds10

About calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)

calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate) (PubChem CID 161372918) has the molecular formula C22H30CaO8S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)
PubChem CID161372918
Molecular FormulaC22H30CaO8S2
Molecular Weight526.69 g/mol
Exact Mass526.10
IUPAC Namecalcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)
SMILESCCCCC(c1ccc(O)cc1)S(=O)(=O)[O-].CCCCC(c1ccc(O)cc1)S(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H16O4S.Ca/c2*1-2-3-4-11(16(13,14)15)9-5-7-10(12)8-6-9;/h2*5-8,11-12H,2-4H2,1H3,(H,13,14,15);/q;;+2/p-2
InChIKeyYJIIEVMIIKJZJU-UHFFFAOYSA-L
XLogP3.96
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hexan-2-ylphenol
CID 12579179
4-(2-methylheptan-3-yl)phenol
CID 174396505
4-undecan-6-ylphenol
CID 66867197
4-[3-(4-hydroxyphenyl)heptan-2-yl]phenol
CID 158116149
3-(4-hydroxyphenyl)heptanal
CID 91485850
4-(1-hydroxytridecyl)phenol
CID 57120972
4-hexadecan-7-ylphenol
CID 71320883
hydroxy-[1-(4-hydroxyphenyl)pentoxy]-oxophosphanium
CID 172778858
4-(4-methyloctan-3-yl)phenol
CID 91753369
4-(1-hydrazinylpentyl)phenol
CID 53402339
(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
CID 69246963
4-pentylsulfonylphenol
CID 67000666

Frequently Asked Questions

What is the IUPAC name of calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)?
The IUPAC name of calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate) (CID 161372918) is calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate).
What is the SMILES notation for calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)?
The canonical SMILES for calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate) is CCCCC(c1ccc(O)cc1)S(=O)(=O)[O-].CCCCC(c1ccc(O)cc1)S(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)?
The InChIKey is YJIIEVMIIKJZJU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16O4S.Ca/c2*1-2-3-4-11(16(13,14)15)9-5-7-10(12)8-6-9;/h2*5-8,11-12H,2-4H2,1H3,(H,13,14,15);/q;;+2/p-2.
What are the key properties of calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate)?
calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate) has a molecular weight of 526.69 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1-(4-hydroxyphenyl)pentane-1-sulfonate) is sourced from PubChem (CID 161372918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).