tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate

C19H20FNO6S — CID 11015076

IUPACtert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate
SMILESCC(c1cc(C(=O)OC(C)(C)C)cc(F)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20FNO6S/c1-12(28(25,26)14-8-6-5-7-9-14)15-10-13(18(22)27-19(2,3)4)11-16(20)17(15)21(23)24/h5-12H,1-4H3
InChIKeyQTZHFSZFPJYNKH-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate

tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate (PubChem CID 11015076) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate
PubChem CID11015076
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Nametert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate
SMILESCC(c1cc(C(=O)OC(C)(C)C)cc(F)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20FNO6S/c1-12(28(25,26)14-8-6-5-7-9-14)15-10-13(18(22)27-19(2,3)4)11-16(20)17(15)21(23)24/h5-12H,1-4H3
InChIKeyQTZHFSZFPJYNKH-UHFFFAOYSA-N
XLogP4.22
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.22
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 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate?
The IUPAC name of tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate (CID 11015076) is tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate.
What is the SMILES notation for tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate?
The canonical SMILES for tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate is CC(c1cc(C(=O)OC(C)(C)C)cc(F)c1[N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate?
The InChIKey is QTZHFSZFPJYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-12(28(25,26)14-8-6-5-7-9-14)15-10-13(18(22)27-19(2,3)4)11-16(20)17(15)21(23)24/h5-12H,1-4H3.
What are the key properties of tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate?
tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate has a molecular weight of 409.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(benzenesulfonyl)ethyl]-5-fluoro-4-nitrobenzoate is sourced from PubChem (CID 11015076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).