tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate

C14H20FNO5S — CID 70980523

IUPACtert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)16-5-6-20-11-7-10(15)8-12(9-11)22(4,18)19/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyYJFUXGXMYMHXBX-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate

tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate (PubChem CID 70980523) has the molecular formula C14H20FNO5S and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
PubChem CID70980523
Molecular FormulaC14H20FNO5S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Nametert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)16-5-6-20-11-7-10(15)8-12(9-11)22(4,18)19/h7-9H,5-6H2,1-4H3,(H,16,17)
InChIKeyYJFUXGXMYMHXBX-UHFFFAOYSA-N
XLogP2.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate (CID 70980523) is tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate?
The InChIKey is YJFUXGXMYMHXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)16-5-6-20-11-7-10(15)8-12(9-11)22(4,18)19/h7-9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate?
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate has a molecular weight of 333.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate is sourced from PubChem (CID 70980523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).