(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate

C12H14FNO3S — CID 173241735

IUPAC(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate
SMILESO=S(=O)(Oc1ccccc1F)C1CCN2CCC12
InChIInChI=1S/C12H14FNO3S/c13-9-3-1-2-4-11(9)17-18(15,16)12-6-8-14-7-5-10(12)14/h1-4,10,12H,5-8H2
InChIKeyJVZBPUKXBRQXAM-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.38
Rot. Bonds3

About (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate

(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate (PubChem CID 173241735) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate
PubChem CID173241735
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate
SMILESO=S(=O)(Oc1ccccc1F)C1CCN2CCC12
InChIInChI=1S/C12H14FNO3S/c13-9-3-1-2-4-11(9)17-18(15,16)12-6-8-14-7-5-10(12)14/h1-4,10,12H,5-8H2
InChIKeyJVZBPUKXBRQXAM-UHFFFAOYSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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bis(2-fluorophenyl) methanedisulfonate
CID 90195170
ethyl (2-fluorophenyl) sulfate
CID 87155104
1,2-bis[2-[2-(2-fluorophenoxy)phenoxy]phenoxy]benzene
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4-[4-(2-fluorophenoxy)piperidin-1-yl]-1-thiophen-2-ylsulfonylpiperidine
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(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
CID 175337896
CID 175337896
1-[(2,5-difluorophenyl)methylsulfonyl]-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617047
1-(2-ethoxyphenyl)sulfonyl-4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine
CID 90617008
1-ethylsulfonyl-3-[(2-fluorophenoxy)methyl]piperidine
CID 110638637
1-[4-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 90617002
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CID 110708570

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate?
The IUPAC name of (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate (CID 173241735) is (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate.
What is the SMILES notation for (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate?
The canonical SMILES for (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate is O=S(=O)(Oc1ccccc1F)C1CCN2CCC12.
What is the InChIKey of (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate?
The InChIKey is JVZBPUKXBRQXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-9-3-1-2-4-11(9)17-18(15,16)12-6-8-14-7-5-10(12)14/h1-4,10,12H,5-8H2.
What are the key properties of (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate?
(2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate has a molecular weight of 271.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 1-azabicyclo[3.2.0]heptane-4-sulfonate is sourced from PubChem (CID 173241735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).