2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid

C17H16O5S — CID 88738786

IUPAC2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid
SMILESCCC(S)(Oc1ccc(C(=O)c2ccccc2)c(O)c1)C(=O)O
InChIInChI=1S/C17H16O5S/c1-2-17(23,16(20)21)22-12-8-9-13(14(18)10-12)15(19)11-6-4-3-5-7-11/h3-10,18,23H,2H2,1H3,(H,20,21)
InChIKeyIKRXSUGYSJTROW-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.12
Rot. Bonds6

About 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid

2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid (PubChem CID 88738786) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid
PubChem CID88738786
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid
SMILESCCC(S)(Oc1ccc(C(=O)c2ccccc2)c(O)c1)C(=O)O
InChIInChI=1S/C17H16O5S/c1-2-17(23,16(20)21)22-12-8-9-13(14(18)10-12)15(19)11-6-4-3-5-7-11/h3-10,18,23H,2H2,1H3,(H,20,21)
InChIKeyIKRXSUGYSJTROW-UHFFFAOYSA-N
XLogP3.12
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid?
The IUPAC name of 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid (CID 88738786) is 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid?
The canonical SMILES for 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid is CCC(S)(Oc1ccc(C(=O)c2ccccc2)c(O)c1)C(=O)O.
What is the InChIKey of 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid?
The InChIKey is IKRXSUGYSJTROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-2-17(23,16(20)21)22-12-8-9-13(14(18)10-12)15(19)11-6-4-3-5-7-11/h3-10,18,23H,2H2,1H3,(H,20,21).
What are the key properties of 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid?
2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid has a molecular weight of 332.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyl-3-hydroxyphenoxy)-2-sulfanylbutanoic acid is sourced from PubChem (CID 88738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).