[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene

C13H15F3O2S — CID 146167607

IUPAC[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene
SMILESC=C[C@@](C)(c1ccccc1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-3-12(2,11-7-5-4-6-8-11)19(17,18)10-9-13(14,15)16/h3-8H,1,9-10H2,2H3/t12-/m0/s1
InChIKeyGJVVVBFPBCMGSS-LBPRGKRZSA-N
MW292.32 g/mol
LogP3.45
Rot. Bonds5

About [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene

[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene (PubChem CID 146167607) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene
PubChem CID146167607
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene
SMILESC=C[C@@](C)(c1ccccc1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-3-12(2,11-7-5-4-6-8-11)19(17,18)10-9-13(14,15)16/h3-8H,1,9-10H2,2H3/t12-/m0/s1
InChIKeyGJVVVBFPBCMGSS-LBPRGKRZSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.45
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

Thiophene, tetrahydro-3-phenyl-, 1-oxide
CID 583027
alpha-(Methylsulphonyl)toluene
CID 76562
Dibenzyl sulfone
CID 69282
alpha-(Methylsulphinyl)toluene
CID 69991
Dithiipin-1,1,4,4-tetroxide analogue 7
CID 9947811
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
((1E)-2-(Methylsulfonyl)ethenyl)benzene
CID 5369327
4-Phenyl-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 12661232
3-Phenylpropane-1-sulfonyl fluoride
CID 25017076
7-Phenylheptane-1-sulfonyl fluoride
CID 25017077
8-Phenyloctane-1-sulfonyl fluoride
CID 25017078
4-Phenylbutane-1-sulfonyl fluoride
CID 71452049

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene?
The IUPAC name of [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene (CID 146167607) is [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene.
What is the SMILES notation for [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene?
The canonical SMILES for [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene is C=C[C@@](C)(c1ccccc1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene?
The InChIKey is GJVVVBFPBCMGSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-3-12(2,11-7-5-4-6-8-11)19(17,18)10-9-13(14,15)16/h3-8H,1,9-10H2,2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene?
[(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene has a molecular weight of 292.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,3,3-trifluoropropylsulfonyl)but-3-en-2-yl]benzene is sourced from PubChem (CID 146167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).