4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid

C17H18O5S — CID 174649099

IUPAC4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid
SMILESCCc1c(OCc2ccc(S(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C17H18O5S/c1-3-14-16(9-8-15(11(2)18)17(14)19)22-10-12-4-6-13(7-5-12)23(20)21/h4-9,19H,3,10H2,1-2H3,(H,20,21)
InChIKeyLETMFXNEEZWYLO-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.32
Rot. Bonds6

About 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid

4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid (PubChem CID 174649099) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid
PubChem CID174649099
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid
SMILESCCc1c(OCc2ccc(S(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C17H18O5S/c1-3-14-16(9-8-15(11(2)18)17(14)19)22-10-12-4-6-13(7-5-12)23(20)21/h4-9,19H,3,10H2,1-2H3,(H,20,21)
InChIKeyLETMFXNEEZWYLO-UHFFFAOYSA-N
XLogP3.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid?
The IUPAC name of 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid (CID 174649099) is 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid.
What is the SMILES notation for 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid?
The canonical SMILES for 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid is CCc1c(OCc2ccc(S(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid?
The InChIKey is LETMFXNEEZWYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-3-14-16(9-8-15(11(2)18)17(14)19)22-10-12-4-6-13(7-5-12)23(20)21/h4-9,19H,3,10H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid?
4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid has a molecular weight of 334.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid is sourced from PubChem (CID 174649099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).