tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate

C14H21K3O6P2 — CID 139611431

IUPACtripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate
SMILESCCCCc1ccc(CCCC(P(=O)([O-])[O-])P(=O)([O-])O)cc1.[K+].[K+].[K+]
InChIInChI=1S/C14H24O6P2.3K/c1-2-3-5-12-8-10-13(11-9-12)6-4-7-14(21(15,16)17)22(18,19)20;;;/h8-11,14H,2-7H2,1H3,(H2,15,16,17)(H2,18,19,20);;;/q;3*+1/p-3
InChIKeyYNASZLSLFZYILJ-UHFFFAOYSA-K
MW464.56 g/mol
LogP-7.85
Rot. Bonds9

About tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate

tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate (PubChem CID 139611431) has the molecular formula C14H21K3O6P2 and a molecular weight of 464.56 g/mol. Its IUPAC name is tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate.

Molecular Properties

Compound Nametripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate
PubChem CID139611431
Molecular FormulaC14H21K3O6P2
Molecular Weight464.56 g/mol
Exact Mass463.97
IUPAC Nametripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate
SMILESCCCCc1ccc(CCCC(P(=O)([O-])[O-])P(=O)([O-])O)cc1.[K+].[K+].[K+]
InChIInChI=1S/C14H24O6P2.3K/c1-2-3-5-12-8-10-13(11-9-12)6-4-7-14(21(15,16)17)22(18,19)20;;;/h8-11,14H,2-7H2,1H3,(H2,15,16,17)(H2,18,19,20);;;/q;3*+1/p-3
InChIKeyYNASZLSLFZYILJ-UHFFFAOYSA-K
XLogP-7.85
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 5-7.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
tris(4-nonylphenol);phosphoric acid
CID 71361187
(4-pentadecylphenyl)phosphonic acid
CID 68995736
4-butyl-N,N-diethylbenzamide
CID 60675001
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
bis(4-butylphenyl)methylphosphane
CID 90110025
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
CID 87175618
1-butyl-4-nonylbenzene
CID 59545302
1-(4-butylphenyl)butan-1-ol
CID 61088483

Frequently Asked Questions

What is the IUPAC name of tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate?
The IUPAC name of tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate (CID 139611431) is tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate.
What is the SMILES notation for tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate?
The canonical SMILES for tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate is CCCCc1ccc(CCCC(P(=O)([O-])[O-])P(=O)([O-])O)cc1.[K+].[K+].[K+].
What is the InChIKey of tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate?
The InChIKey is YNASZLSLFZYILJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H24O6P2.3K/c1-2-3-5-12-8-10-13(11-9-12)6-4-7-14(21(15,16)17)22(18,19)20;;;/h8-11,14H,2-7H2,1H3,(H2,15,16,17)(H2,18,19,20);;;/q;3*+1/p-3.
What are the key properties of tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate?
tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate has a molecular weight of 464.56 g/mol, XLogP of -7.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate is sourced from PubChem (CID 139611431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).