phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate

C17H17F2NO4S — CID 20576479

IUPACphenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate
SMILESCCc1c(F)cc(NC(=O)C(C)S(=O)Oc2ccccc2)c(O)c1F
InChIInChI=1S/C17H17F2NO4S/c1-3-12-13(18)9-14(16(21)15(12)19)20-17(22)10(2)25(23)24-11-7-5-4-6-8-11/h4-10,21H,3H2,1-2H3,(H,20,22)
InChIKeyYTZDXXIIKUVETA-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.30
Rot. Bonds6

About phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate

phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate (PubChem CID 20576479) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate.

Molecular Properties

Compound Namephenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate
PubChem CID20576479
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Namephenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate
SMILESCCc1c(F)cc(NC(=O)C(C)S(=O)Oc2ccccc2)c(O)c1F
InChIInChI=1S/C17H17F2NO4S/c1-3-12-13(18)9-14(16(21)15(12)19)20-17(22)10(2)25(23)24-11-7-5-4-6-8-11/h4-10,21H,3H2,1-2H3,(H,20,22)
InChIKeyYTZDXXIIKUVETA-UHFFFAOYSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate?
The IUPAC name of phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate (CID 20576479) is phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate.
What is the SMILES notation for phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate?
The canonical SMILES for phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate is CCc1c(F)cc(NC(=O)C(C)S(=O)Oc2ccccc2)c(O)c1F.
What is the InChIKey of phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate?
The InChIKey is YTZDXXIIKUVETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c1-3-12-13(18)9-14(16(21)15(12)19)20-17(22)10(2)25(23)24-11-7-5-4-6-8-11/h4-10,21H,3H2,1-2H3,(H,20,22).
What are the key properties of phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate?
phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate has a molecular weight of 369.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(4-ethyl-3,5-difluoro-2-hydroxyanilino)-1-oxopropane-2-sulfinate is sourced from PubChem (CID 20576479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).