dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid

C10H14K2O6S — CID 173425891

IUPACdipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid
SMILESCc1ccc(C(C)C(=O)O)c(OS(=O)(=O)O)c1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C10H12O6S.2K.2H/c1-6-3-4-8(7(2)10(11)12)9(5-6)16-17(13,14)15;;;;/h3-5,7H,1-2H3,(H,11,12)(H,13,14,15);;;;/q;2*+1;2*-1
InChIKeyZSGCGINOBJSOOA-UHFFFAOYSA-N
MW340.48 g/mol
LogP-4.40
Rot. Bonds4

About dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid

dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid (PubChem CID 173425891) has the molecular formula C10H14K2O6S and a molecular weight of 340.48 g/mol. Its IUPAC name is dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid.

Molecular Properties

Compound Namedipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid
PubChem CID173425891
Molecular FormulaC10H14K2O6S
Molecular Weight340.48 g/mol
Exact Mass339.98
IUPAC Namedipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid
SMILESCc1ccc(C(C)C(=O)O)c(OS(=O)(=O)O)c1.[H-].[H-].[K+].[K+]
InChIInChI=1S/C10H12O6S.2K.2H/c1-6-3-4-8(7(2)10(11)12)9(5-6)16-17(13,14)15;;;;/h3-5,7H,1-2H3,(H,11,12)(H,13,14,15);;;;/q;2*+1;2*-1
InChIKeyZSGCGINOBJSOOA-UHFFFAOYSA-N
XLogP-4.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 5-4.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate
CID 70514513
2-(2-hydroxy-4-methoxy-3-sulfooxyphenyl)propanoic acid
CID 131837699
(2-hydroxy-4-methylphenyl) hydrogen sulfate
CID 54104170
2-(2-ethenyl-4-methylphenyl)propanoic acid
CID 54325809
(4-methyl-2-phenylphenyl) hydrogen sulfate
CID 68929282
2-(4-amino-2-methoxyphenyl)propanoic acid
CID 141079881
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]propanoic acid
CID 78946999
2-[2-(ethylamino)-4-methylphenyl]propanoic acid
CID 154242740
(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
CID 102017270
2-(6-methyl-1-propan-2-ylindol-3-yl)propanoic acid
CID 117122158
1-bromo-1-(2-methoxy-4-methylphenyl)propan-2-one
CID 130779045
2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid?
The IUPAC name of dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid (CID 173425891) is dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid.
What is the SMILES notation for dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid?
The canonical SMILES for dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid is Cc1ccc(C(C)C(=O)O)c(OS(=O)(=O)O)c1.[H-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid?
The InChIKey is ZSGCGINOBJSOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6S.2K.2H/c1-6-3-4-8(7(2)10(11)12)9(5-6)16-17(13,14)15;;;;/h3-5,7H,1-2H3,(H,11,12)(H,13,14,15);;;;/q;2*+1;2*-1.
What are the key properties of dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid?
dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid has a molecular weight of 340.48 g/mol, XLogP of -4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;2-(4-methyl-2-sulfooxyphenyl)propanoic acid is sourced from PubChem (CID 173425891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).