(1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene

C10H11Cl3O2S — CID 101012415

IUPAC(1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene
SMILESC=C1C(S(=O)(=O)C(Cl)(Cl)Cl)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H11Cl3O2S/c1-6-7-2-4-8(5-3-7)9(6)16(14,15)10(11,12)13/h2,4,7-9H,1,3,5H2/t7-,8+,9?/m0/s1
InChIKeyVHNHUFMXXKCXOV-ZQTLJVIJSA-N
MW301.62 g/mol
LogP3.25
Rot. Bonds1

About (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene

(1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene (PubChem CID 101012415) has the molecular formula C10H11Cl3O2S and a molecular weight of 301.62 g/mol. Its IUPAC name is (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name(1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene
PubChem CID101012415
Molecular FormulaC10H11Cl3O2S
Molecular Weight301.62 g/mol
Exact Mass299.95
IUPAC Name(1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene
SMILESC=C1C(S(=O)(=O)C(Cl)(Cl)Cl)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H11Cl3O2S/c1-6-7-2-4-8(5-3-7)9(6)16(14,15)10(11,12)13/h2,4,7-9H,1,3,5H2/t7-,8+,9?/m0/s1
InChIKeyVHNHUFMXXKCXOV-ZQTLJVIJSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
CID 100975034
(1R,4R)-5,6-dimethylidenebicyclo[2.2.2]oct-2-ene
CID 124556656
(1R,4R)-bicyclo[2.2.1]hept-2-en-7-one
CID 50919073
(1R,4S)-bicyclo[2.2.2]octa-2,5-diene-2,3-dicarbaldehyde
CID 10702135
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 2054184
[(1S,2R,4R)-3-methylidene-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 13005438
10-methylidenetricyclo[4.3.1.03,8]dec-4-ene
CID 121219171
(1S,2S,3R,4R)-3-methylbicyclo[2.2.2]oct-5-ene-2-carbonyl chloride
CID 45081571
5,8-dihydroxytetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene-3,10-dione
CID 163931596
(4R)-5,6-dimethylidenebicyclo[2.2.1]hept-2-ene
CID 134964182
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene (CID 101012415) is (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene is C=C1C(S(=O)(=O)C(Cl)(Cl)Cl)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is VHNHUFMXXKCXOV-ZQTLJVIJSA-N. The full InChI is InChI=1S/C10H11Cl3O2S/c1-6-7-2-4-8(5-3-7)9(6)16(14,15)10(11,12)13/h2,4,7-9H,1,3,5H2/t7-,8+,9?/m0/s1.
What are the key properties of (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene?
(1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 301.62 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-methylidene-6-(trichloromethylsulfonyl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 101012415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).