tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride

C20H30K3O7PS — CID 173007735

IUPACtripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)(O)O)S(=O)(=O)O)c2)cc1.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C20H27O7PS.3K.3H/c1-20(2,3)16-10-12-17(13-11-16)27-18-8-4-6-15(14-18)7-5-9-19(28(21,22)23)29(24,25)26;;;;;;/h4,6,8,10-14,19H,5,7,9H2,1-3H3,(H2,21,22,23)(H,24,25,26);;;;;;/q;3*+1;3*-1
InChIKeyABWNCXJQDZLDOH-UHFFFAOYSA-N
MW562.79 g/mol
LogP-4.16
Rot. Bonds8

About tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride

tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride (PubChem CID 173007735) has the molecular formula C20H30K3O7PS and a molecular weight of 562.79 g/mol. Its IUPAC name is tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride.

Molecular Properties

Compound Nametripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
PubChem CID173007735
Molecular FormulaC20H30K3O7PS
Molecular Weight562.79 g/mol
Exact Mass562.04
IUPAC Nametripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)(O)O)S(=O)(=O)O)c2)cc1.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C20H27O7PS.3K.3H/c1-20(2,3)16-10-12-17(13-11-16)27-18-8-4-6-15(14-18)7-5-9-19(28(21,22)23)29(24,25)26;;;;;;/h4,6,8,10-14,19H,5,7,9H2,1-3H3,(H2,21,22,23)(H,24,25,26);;;;;;/q;3*+1;3*-1
InChIKeyABWNCXJQDZLDOH-UHFFFAOYSA-N
XLogP-4.16
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.79
LogP ≤ 5-4.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007845
bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
CID 87689419
[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171992
CID 173007672
CID 173007672
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 19705869
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381

Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The IUPAC name of tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride (CID 173007735) is tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride.
What is the SMILES notation for tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The canonical SMILES for tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride is CC(C)(C)c1ccc(Oc2cccc(CCCC(P(=O)(O)O)S(=O)(=O)O)c2)cc1.[H-].[H-].[H-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The InChIKey is ABWNCXJQDZLDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O7PS.3K.3H/c1-20(2,3)16-10-12-17(13-11-16)27-18-8-4-6-15(14-18)7-5-9-19(28(21,22)23)29(24,25)26;;;;;;/h4,6,8,10-14,19H,5,7,9H2,1-3H3,(H2,21,22,23)(H,24,25,26);;;;;;/q;3*+1;3*-1.
What are the key properties of tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride has a molecular weight of 562.79 g/mol, XLogP of -4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride is sourced from PubChem (CID 173007735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).