tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride

C20H30K3O6PS — CID 173007679

IUPACtripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
SMILESCCCCc1ccc(-c2ccc(CCCC(P(=O)(O)O)S(=O)(=O)O)cc2)cc1.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C20H27O6PS.3K.3H/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;;;;/q;3*+1;3*-1
InChIKeyBSEFLNKDUPXVAZ-UHFFFAOYSA-N
MW546.79 g/mol
LogP-4.24
Rot. Bonds10

About tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride

tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride (PubChem CID 173007679) has the molecular formula C20H30K3O6PS and a molecular weight of 546.79 g/mol. Its IUPAC name is tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride.

Molecular Properties

Compound Nametripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
PubChem CID173007679
Molecular FormulaC20H30K3O6PS
Molecular Weight546.79 g/mol
Exact Mass546.04
IUPAC Nametripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
SMILESCCCCc1ccc(-c2ccc(CCCC(P(=O)(O)O)S(=O)(=O)O)cc2)cc1.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C20H27O6PS.3K.3H/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;;;;/q;3*+1;3*-1
InChIKeyBSEFLNKDUPXVAZ-UHFFFAOYSA-N
XLogP-4.24
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.79
LogP ≤ 5-4.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
CID 54110486
tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate
CID 139611431
CID 173007815
CID 173007815
(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 19705908
4-[4-(N-benzoylanilino)phenyl]-1-phosphonobutane-1-sulfonic acid
CID 19705723
(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
CID 19705773
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
3-[4-(4-pentylphenyl)phenyl]propan-1-ol
CID 86125819
propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate
CID 57084265

Frequently Asked Questions

What is the IUPAC name of tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The IUPAC name of tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride (CID 173007679) is tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride.
What is the SMILES notation for tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The canonical SMILES for tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride is CCCCc1ccc(-c2ccc(CCCC(P(=O)(O)O)S(=O)(=O)O)cc2)cc1.[H-].[H-].[H-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
The InChIKey is BSEFLNKDUPXVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O6PS.3K.3H/c1-2-3-5-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-4-7-20(27(21,22)23)28(24,25)26;;;;;;/h8-15,20H,2-7H2,1H3,(H2,21,22,23)(H,24,25,26);;;;;;/q;3*+1;3*-1.
What are the key properties of tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride?
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride has a molecular weight of 546.79 g/mol, XLogP of -4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride is sourced from PubChem (CID 173007679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).