(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride

C11H17ClFNO3S — CID 50899914

IUPAC(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride
SMILESCC(C)(C)[C@H]1CC[C@@]2(F)[C@@H](C1)C(=O)N2S(=O)(=O)Cl
InChIInChI=1S/C11H17ClFNO3S/c1-10(2,3)7-4-5-11(13)8(6-7)9(15)14(11)18(12,16)17/h7-8H,4-6H2,1-3H3/t7-,8-,11-/m0/s1
InChIKeyUIHNYCULBJSRGY-LAEOZQHASA-N
MW297.78 g/mol
LogP2.44
Rot. Bonds1

About (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride

(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride (PubChem CID 50899914) has the molecular formula C11H17ClFNO3S and a molecular weight of 297.78 g/mol. Its IUPAC name is (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride.

Molecular Properties

Compound Name(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride
PubChem CID50899914
Molecular FormulaC11H17ClFNO3S
Molecular Weight297.78 g/mol
Exact Mass297.06
IUPAC Name(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride
SMILESCC(C)(C)[C@H]1CC[C@@]2(F)[C@@H](C1)C(=O)N2S(=O)(=O)Cl
InChIInChI=1S/C11H17ClFNO3S/c1-10(2,3)7-4-5-11(13)8(6-7)9(15)14(11)18(12,16)17/h7-8H,4-6H2,1-3H3/t7-,8-,11-/m0/s1
InChIKeyUIHNYCULBJSRGY-LAEOZQHASA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride?
The IUPAC name of (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride (CID 50899914) is (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride.
What is the SMILES notation for (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride?
The canonical SMILES for (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride is CC(C)(C)[C@H]1CC[C@@]2(F)[C@@H](C1)C(=O)N2S(=O)(=O)Cl.
What is the InChIKey of (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride?
The InChIKey is UIHNYCULBJSRGY-LAEOZQHASA-N. The full InChI is InChI=1S/C11H17ClFNO3S/c1-10(2,3)7-4-5-11(13)8(6-7)9(15)14(11)18(12,16)17/h7-8H,4-6H2,1-3H3/t7-,8-,11-/m0/s1.
What are the key properties of (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride?
(1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride has a molecular weight of 297.78 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R)-3-tert-butyl-6-fluoro-8-oxo-7-azabicyclo[4.2.0]octane-7-sulfonyl chloride is sourced from PubChem (CID 50899914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).