(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene

C13H13FO2S — CID 134986321

IUPAC(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(c1ccccc1)[C@@]12C=C[C@@H](C[C@H]1F)C2
InChIInChI=1S/C13H13FO2S/c14-12-8-10-6-7-13(12,9-10)17(15,16)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2/t10-,12+,13+/m0/s1
InChIKeyMDGXBCMKGZSKRK-CYZMBNFOSA-N
MW252.31 g/mol
LogP2.52
Rot. Bonds2

About (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene

(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene (PubChem CID 134986321) has the molecular formula C13H13FO2S and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene
PubChem CID134986321
Molecular FormulaC13H13FO2S
Molecular Weight252.31 g/mol
Exact Mass252.06
IUPAC Name(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(c1ccccc1)[C@@]12C=C[C@@H](C[C@H]1F)C2
InChIInChI=1S/C13H13FO2S/c14-12-8-10-6-7-13(12,9-10)17(15,16)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2/t10-,12+,13+/m0/s1
InChIKeyMDGXBCMKGZSKRK-CYZMBNFOSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene
CID 134117089
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
[(1S,2S)-2-(benzenesulfonyl)-2-methylcyclopropyl]-triphenylsilane
CID 11004939
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 135067019
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
3-(benzenesulfonyl)bicyclo[1.1.0]butane-1-carboxylic acid
CID 14320196

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene (CID 134986321) is (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene is O=S(=O)(c1ccccc1)[C@@]12C=C[C@@H](C[C@H]1F)C2.
What is the InChIKey of (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene?
The InChIKey is MDGXBCMKGZSKRK-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H13FO2S/c14-12-8-10-6-7-13(12,9-10)17(15,16)11-4-2-1-3-5-11/h1-7,10,12H,8-9H2/t10-,12+,13+/m0/s1.
What are the key properties of (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene?
(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 252.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 134986321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).