tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)

C48H63F9K3O18P3S3 — CID 139646045

IUPACtripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.[K+].[K+].[K+]
InChIInChI=1S/3C16H22F3O6PS.3K/c3*1-12(5-2-3-8-15(26(20,21)22)27(23,24)25)9-10-13-6-4-7-14(11-13)16(17,18)19;;;/h3*4-7,11,15H,2-3,8-10H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;;;3*+1/p-3/b3*12-5+;;;
InChIKeyUQTNVNCRJQBJJX-CQKIMJSBSA-K
MW1405.41 g/mol
LogP2.42
Rot. Bonds27

About tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)

tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate) (PubChem CID 139646045) has the molecular formula C48H63F9K3O18P3S3 and a molecular weight of 1405.41 g/mol. Its IUPAC name is tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate).

Molecular Properties

Compound Nametripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)
PubChem CID139646045
Molecular FormulaC48H63F9K3O18P3S3
Molecular Weight1405.41 g/mol
Exact Mass1404.12
IUPAC Nametripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.[K+].[K+].[K+]
InChIInChI=1S/3C16H22F3O6PS.3K/c3*1-12(5-2-3-8-15(26(20,21)22)27(23,24)25)9-10-13-6-4-7-14(11-13)16(17,18)19;;;/h3*4-7,11,15H,2-3,8-10H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;;;3*+1/p-3/b3*12-5+;;;
InChIKeyUQTNVNCRJQBJJX-CQKIMJSBSA-K
XLogP2.42
TPSA344.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.41
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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
sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate
CID 134860445
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
CID 66765026
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
tripotassium;1-phosphonato-4-[3-[4-(trifluoromethyl)phenoxy]phenyl]butane-1-sulfonate
CID 25223966
[3-(trifluoromethyl)phenyl]methylphosphonamidic acid
CID 57291400
1-(3,7-dimethyloctyl)-3-(trifluoromethyl)benzene
CID 177308905
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
CID 64665255

Frequently Asked Questions

What is the IUPAC name of tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)?
The IUPAC name of tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate) (CID 139646045) is tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate).
What is the SMILES notation for tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)?
The canonical SMILES for tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate) is C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)[O-])CCc1cccc(C(F)(F)F)c1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)?
The InChIKey is UQTNVNCRJQBJJX-CQKIMJSBSA-K. The full InChI is InChI=1S/3C16H22F3O6PS.3K/c3*1-12(5-2-3-8-15(26(20,21)22)27(23,24)25)9-10-13-6-4-7-14(11-13)16(17,18)19;;;/h3*4-7,11,15H,2-3,8-10H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;;;3*+1/p-3/b3*12-5+;;;.
What are the key properties of tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)?
tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate) has a molecular weight of 1405.41 g/mol, XLogP of 2.42, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate) is sourced from PubChem (CID 139646045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).