tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)

C48H72K3O21P3S3 — CID 139646118

IUPACtripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
SMILESCOc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIInChI=1S/3C16H25O7PS.3K/c3*1-13(10-11-14-7-5-8-15(12-14)23-2)6-3-4-9-16(24(17,18)19)25(20,21)22;;;/h3*5-8,12,16H,3-4,9-11H2,1-2H3,(H2,17,18,19)(H,20,21,22);;;/q;;;3*+1/p-3/b3*13-6+;;;
InChIKeyORLNXYRJSRKLEV-GMDRXNSISA-K
MW1291.50 g/mol
LogP-0.61
Rot. Bonds30

About tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)

tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate) (PubChem CID 139646118) has the molecular formula C48H72K3O21P3S3 and a molecular weight of 1291.50 g/mol. Its IUPAC name is tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate).

Molecular Properties

Compound Nametripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
PubChem CID139646118
Molecular FormulaC48H72K3O21P3S3
Molecular Weight1291.50 g/mol
Exact Mass1290.19
IUPAC Nametripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
SMILESCOc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIInChI=1S/3C16H25O7PS.3K/c3*1-13(10-11-14-7-5-8-15(12-14)23-2)6-3-4-9-16(24(17,18)19)25(20,21)22;;;/h3*5-8,12,16H,3-4,9-11H2,1-2H3,(H2,17,18,19)(H,20,21,22);;;/q;;;3*+1/p-3/b3*13-6+;;;
InChIKeyORLNXYRJSRKLEV-GMDRXNSISA-K
XLogP-0.61
TPSA371.88 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.50
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 174330246
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
(5E,9E)-12-(3-methoxyphenyl)-5,6,9-trimethyldodeca-5,9-dienoic acid
CID 68505703
1-methoxy-3-(5-methylhex-4-enyl)benzene
CID 143093894
(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
CID 150915824
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
CID 167673236
5-(3-methoxyphenyl)-4-methylpent-3-en-1-amine
CID 79591009
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
4-(3-methoxyphenyl)butanal
CID 10821200
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057

Frequently Asked Questions

What is the IUPAC name of tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)?
The IUPAC name of tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate) (CID 139646118) is tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate).
What is the SMILES notation for tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)?
The canonical SMILES for tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate) is COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.COc1cccc(CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)[O-])c1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)?
The InChIKey is ORLNXYRJSRKLEV-GMDRXNSISA-K. The full InChI is InChI=1S/3C16H25O7PS.3K/c3*1-13(10-11-14-7-5-8-15(12-14)23-2)6-3-4-9-16(24(17,18)19)25(20,21)22;;;/h3*5-8,12,16H,3-4,9-11H2,1-2H3,(H2,17,18,19)(H,20,21,22);;;/q;;;3*+1/p-3/b3*13-6+;;;.
What are the key properties of tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)?
tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate) has a molecular weight of 1291.50 g/mol, XLogP of -0.61, 30 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate) is sourced from PubChem (CID 139646118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).