2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid

C14H18O7S — CID 159843392

IUPAC2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid
SMILESCc1cc(C)c(OC(=O)CC(=O)OCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C14H18O7S/c1-9-6-10(2)14(11(3)7-9)21-13(16)8-12(15)20-4-5-22(17,18)19/h6-7H,4-5,8H2,1-3H3,(H,17,18,19)
InChIKeyATQGPFODXAWRCJ-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.34
Rot. Bonds6

About 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid

2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid (PubChem CID 159843392) has the molecular formula C14H18O7S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid
PubChem CID159843392
Molecular FormulaC14H18O7S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Name2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid
SMILESCc1cc(C)c(OC(=O)CC(=O)OCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C14H18O7S/c1-9-6-10(2)14(11(3)7-9)21-13(16)8-12(15)20-4-5-22(17,18)19/h6-7H,4-5,8H2,1-3H3,(H,17,18,19)
InChIKeyATQGPFODXAWRCJ-UHFFFAOYSA-N
XLogP1.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 172745867
CID 172745867
(2,4,6-trimethylphenyl) 2-aminopropanoate
CID 77308441
(2,4,6-trimethylphenyl) (2S)-2-aminopropanoate
CID 67529614
(2,4,6-trimethylphenyl) N-(3-aminopropyl)carbamate
CID 116819193
(2,4,6-trimethylphenyl) 2-(4-acetamidophenyl)acetate
CID 32993567
(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
diethyl-[1-oxo-1-(2,4,6-trimethylphenoxy)propan-2-yl]azanium chloride
CID 16580
2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
CID 159016695
1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-trimethylphenoxy)but-2-enoyl]oxyethanesulfonic acid
CID 158925962
CID 172829845
CID 172829845
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid (CID 159843392) is 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid is Cc1cc(C)c(OC(=O)CC(=O)OCCS(=O)(=O)O)c(C)c1.
What is the InChIKey of 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid?
The InChIKey is ATQGPFODXAWRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7S/c1-9-6-10(2)14(11(3)7-9)21-13(16)8-12(15)20-4-5-22(17,18)19/h6-7H,4-5,8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid?
2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid has a molecular weight of 330.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(2,4,6-trimethylphenoxy)propanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 159843392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).