1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene

C13H17FO2S — CID 101142852

IUPAC1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)/C=C/C(C)C)cc1
InChIInChI=1S/C13H17FO2S/c1-10(2)4-9-13(14)17(15,16)12-7-5-11(3)6-8-12/h4-10,13H,1-3H3/b9-4+
InChIKeyIXWWEJXVABZLNB-RUDMXATFSA-N
MW256.34 g/mol
LogP3.28
Rot. Bonds4

About 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene

1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 101142852) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene
PubChem CID101142852
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)/C=C/C(C)C)cc1
InChIInChI=1S/C13H17FO2S/c1-10(2)4-9-13(14)17(15,16)12-7-5-11(3)6-8-12/h4-10,13H,1-3H3/b9-4+
InChIKeyIXWWEJXVABZLNB-RUDMXATFSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.28
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

1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
1,1-difluoroethane;1,4-xylene
CID 169209229
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-(4-methylphenyl)sulfonyl-3-tri(propan-2-yl)silylpropane-1,2,3-triol
CID 19430041
(2R,3R,4R)-2,3,4,5-tetrahydroxy-5-(4-methylphenyl)sulfonylpentanal
CID 88704819
1-bromo-2-[1-(4-methylphenyl)sulfonylethyl]benzene
CID 10903898
1-(4-methylphenyl)sulfonylethyl nitrite
CID 174973113

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene (CID 101142852) is 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C(F)/C=C/C(C)C)cc1.
What is the InChIKey of 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is IXWWEJXVABZLNB-RUDMXATFSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-10(2)4-9-13(14)17(15,16)12-7-5-11(3)6-8-12/h4-10,13H,1-3H3/b9-4+.
What are the key properties of 1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene?
1-[(E)-1-fluoro-4-methylpent-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 256.34 g/mol, XLogP of 3.28, 4 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-methylpent-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 101142852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).