1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene

C14H19FO2S — CID 101142846

IUPAC1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)/C(F)=C/CC(C)(C)C)cc1
InChIInChI=1S/C14H19FO2S/c1-11-5-7-12(8-6-11)18(16,17)13(15)9-10-14(2,3)4/h5-9H,10H2,1-4H3/b13-9+
InChIKeyXASXLGWLUBOXAI-UKTHLTGXSA-N
MW270.37 g/mol
LogP4.02
Rot. Bonds3

About 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 101142846) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene
PubChem CID101142846
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)/C(F)=C/CC(C)(C)C)cc1
InChIInChI=1S/C14H19FO2S/c1-11-5-7-12(8-6-11)18(16,17)13(15)9-10-14(2,3)4/h5-9H,10H2,1-4H3/b13-9+
InChIKeyXASXLGWLUBOXAI-UKTHLTGXSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
4-Methylbenzenesulfonyl fluoride
CID 9965
Methyl p-toluenesulfonate
CID 6645
SC-57666
CID 443373
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
S-Methyl 4-methylbenzenesulfonothioate
CID 78672
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene (CID 101142846) is 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)/C(F)=C/CC(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is XASXLGWLUBOXAI-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-11-5-7-12(8-6-11)18(16,17)13(15)9-10-14(2,3)4/h5-9H,10H2,1-4H3/b13-9+.
What are the key properties of 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 270.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-fluoro-4,4-dimethylpent-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 101142846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).