tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate

C19H19F2NO6S — CID 23768937

IUPACtert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)C(C(=O)OC(C)(C)C)c2cc(F)cc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F2NO6S/c1-11-5-7-13(8-6-11)29(26,27)17(18(23)28-19(2,3)4)14-9-12(20)10-15(21)16(14)22(24)25/h5-10,17H,1-4H3
InChIKeyZQAKMCMWKKOTBO-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate

tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate (PubChem CID 23768937) has the molecular formula C19H19F2NO6S and a molecular weight of 427.43 g/mol. Its IUPAC name is tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate
PubChem CID23768937
Molecular FormulaC19H19F2NO6S
Molecular Weight427.43 g/mol
Exact Mass427.09
IUPAC Nametert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate
SMILESCc1ccc(S(=O)(=O)C(C(=O)OC(C)(C)C)c2cc(F)cc(F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F2NO6S/c1-11-5-7-13(8-6-11)29(26,27)17(18(23)28-19(2,3)4)14-9-12(20)10-15(21)16(14)22(24)25/h5-10,17H,1-4H3
InChIKeyZQAKMCMWKKOTBO-UHFFFAOYSA-N
XLogP4.04
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate (CID 23768937) is tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate is Cc1ccc(S(=O)(=O)C(C(=O)OC(C)(C)C)c2cc(F)cc(F)c2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate?
The InChIKey is ZQAKMCMWKKOTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO6S/c1-11-5-7-13(8-6-11)29(26,27)17(18(23)28-19(2,3)4)14-9-12(20)10-15(21)16(14)22(24)25/h5-10,17H,1-4H3.
What are the key properties of tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate?
tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate has a molecular weight of 427.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,5-difluoro-2-nitrophenyl)-2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 23768937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).