[3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid

C11H12F5NO3S — CID 170439239

IUPAC[3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(Oc2cccc(S(F)(F)(F)(F)F)c2)C1
InChIInChI=1S/C11H12F5NO3S/c12-21(13,14,15,16)10-3-1-2-8(6-10)20-9-4-7(5-9)17-11(18)19/h1-3,6-7,9,17H,4-5H2,(H,18,19)
InChIKeyZLVFSRGPZYPGEM-UHFFFAOYSA-N
MW333.28 g/mol
LogP4.52
Rot. Bonds4

About [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid

[3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid (PubChem CID 170439239) has the molecular formula C11H12F5NO3S and a molecular weight of 333.28 g/mol. Its IUPAC name is [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid
PubChem CID170439239
Molecular FormulaC11H12F5NO3S
Molecular Weight333.28 g/mol
Exact Mass333.05
IUPAC Name[3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(Oc2cccc(S(F)(F)(F)(F)F)c2)C1
InChIInChI=1S/C11H12F5NO3S/c12-21(13,14,15,16)10-3-1-2-8(6-10)20-9-4-7(5-9)17-11(18)19/h1-3,6-7,9,17H,4-5H2,(H,18,19)
InChIKeyZLVFSRGPZYPGEM-UHFFFAOYSA-N
XLogP4.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
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(E)-3-(3-cyclohexyloxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
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[3-(3-chloropyrazin-2-yl)oxycyclobutyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid?
The IUPAC name of [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid (CID 170439239) is [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid is O=C(O)NC1CC(Oc2cccc(S(F)(F)(F)(F)F)c2)C1.
What is the InChIKey of [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid?
The InChIKey is ZLVFSRGPZYPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5NO3S/c12-21(13,14,15,16)10-3-1-2-8(6-10)20-9-4-7(5-9)17-11(18)19/h1-3,6-7,9,17H,4-5H2,(H,18,19).
What are the key properties of [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid?
[3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid has a molecular weight of 333.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(pentafluoro-λ6-sulfanyl)phenoxy]cyclobutyl]carbamic acid is sourced from PubChem (CID 170439239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).