tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate

C13H18F5NO3S — CID 142503878

IUPACtert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C13H18F5NO3S/c1-13(2,3)22-12(20)19-8-9-21-10-4-6-11(7-5-10)23(14,15,16,17)18/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyGIQLGOPOMHGYMK-UHFFFAOYSA-N
MW363.35 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate (PubChem CID 142503878) has the molecular formula C13H18F5NO3S and a molecular weight of 363.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate
PubChem CID142503878
Molecular FormulaC13H18F5NO3S
Molecular Weight363.35 g/mol
Exact Mass363.09
IUPAC Nametert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C13H18F5NO3S/c1-13(2,3)22-12(20)19-8-9-21-10-4-6-11(7-5-10)23(14,15,16,17)18/h4-7H,8-9H2,1-3H3,(H,19,20)
InChIKeyGIQLGOPOMHGYMK-UHFFFAOYSA-N
XLogP5.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.35
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate (CID 142503878) is tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate?
The InChIKey is GIQLGOPOMHGYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NO3S/c1-13(2,3)22-12(20)19-8-9-21-10-4-6-11(7-5-10)23(14,15,16,17)18/h4-7H,8-9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate has a molecular weight of 363.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 142503878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).