tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate

C20H20F5NO5S — CID 135257858

IUPACtert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)C(COCc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H20F5NO5S/c1-20(2,3)31-19(27)12(10-30-9-11-7-5-4-6-8-11)26-32(28,29)18-16(24)14(22)13(21)15(23)17(18)25/h4-8,12,26H,9-10H2,1-3H3
InChIKeyLBNZSIHDYQJTBZ-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.59
Rot. Bonds8

About tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate

tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate (PubChem CID 135257858) has the molecular formula C20H20F5NO5S and a molecular weight of 481.44 g/mol. Its IUPAC name is tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate
PubChem CID135257858
Molecular FormulaC20H20F5NO5S
Molecular Weight481.44 g/mol
Exact Mass481.10
IUPAC Nametert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate
SMILESCC(C)(C)OC(=O)C(COCc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H20F5NO5S/c1-20(2,3)31-19(27)12(10-30-9-11-7-5-4-6-8-11)26-32(28,29)18-16(24)14(22)13(21)15(23)17(18)25/h4-8,12,26H,9-10H2,1-3H3
InChIKeyLBNZSIHDYQJTBZ-UHFFFAOYSA-N
XLogP3.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate?
The IUPAC name of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate (CID 135257858) is tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate.
What is the SMILES notation for tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate?
The canonical SMILES for tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate is CC(C)(C)OC(=O)C(COCc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate?
The InChIKey is LBNZSIHDYQJTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5NO5S/c1-20(2,3)31-19(27)12(10-30-9-11-7-5-4-6-8-11)26-32(28,29)18-16(24)14(22)13(21)15(23)17(18)25/h4-8,12,26H,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate?
tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate has a molecular weight of 481.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 135257858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).