tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid

C16H28K3O6PS — CID 174330246

IUPACtripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1cccc(C)c1.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C16H25O6PS.3K.3H/c1-13(10-11-15-8-5-7-14(2)12-15)6-3-4-9-16(23(17,18)19)24(20,21)22;;;;;;/h5-8,12,16H,3-4,9-11H2,1-2H3,(H2,17,18,19)(H,20,21,22);;;;;;/q;3*+1;3*-1/b13-6+;;;;;;
InChIKeySHFNMWVWVVDRHC-ARTLYIGQSA-N
MW496.73 g/mol
LogP-5.21
Rot. Bonds9

About tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid

tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid (PubChem CID 174330246) has the molecular formula C16H28K3O6PS and a molecular weight of 496.73 g/mol. Its IUPAC name is tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid.

Molecular Properties

Compound Nametripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
PubChem CID174330246
Molecular FormulaC16H28K3O6PS
Molecular Weight496.73 g/mol
Exact Mass496.03
IUPAC Nametripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
SMILESC/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1cccc(C)c1.[H-].[H-].[H-].[K+].[K+].[K+]
InChIInChI=1S/C16H25O6PS.3K.3H/c1-13(10-11-15-8-5-7-14(2)12-15)6-3-4-9-16(23(17,18)19)24(20,21)22;;;;;;/h5-8,12,16H,3-4,9-11H2,1-2H3,(H2,17,18,19)(H,20,21,22);;;;;;/q;3*+1;3*-1/b13-6+;;;;;;
InChIKeySHFNMWVWVVDRHC-ARTLYIGQSA-N
XLogP-5.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.73
LogP ≤ 5-5.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
CID 54273551
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
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2-(3-methylphenyl)ethanesulfonic acid
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(3-methyl-6-phenylhex-3-enyl)benzene
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(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
CID 173007672
CID 173007672
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
5-(3-methylphenyl)pentan-2-amine
CID 64502928
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755

Frequently Asked Questions

What is the IUPAC name of tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
The IUPAC name of tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid (CID 174330246) is tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid.
What is the SMILES notation for tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
The canonical SMILES for tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid is C/C(=C\CCCC(P(=O)(O)O)S(=O)(=O)O)CCc1cccc(C)c1.[H-].[H-].[H-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
The InChIKey is SHFNMWVWVVDRHC-ARTLYIGQSA-N. The full InChI is InChI=1S/C16H25O6PS.3K.3H/c1-13(10-11-15-8-5-7-14(2)12-15)6-3-4-9-16(23(17,18)19)24(20,21)22;;;;;;/h5-8,12,16H,3-4,9-11H2,1-2H3,(H2,17,18,19)(H,20,21,22);;;;;;/q;3*+1;3*-1/b13-6+;;;;;;.
What are the key properties of tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid?
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid has a molecular weight of 496.73 g/mol, XLogP of -5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid is sourced from PubChem (CID 174330246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).