1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene

C14H17F3O2S — CID 162047256

IUPAC1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)CCC/C=C/CC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2S/c1-12-6-8-13(9-7-12)20(18,19)11-5-3-2-4-10-14(15,16)17/h2,4,6-9H,3,5,10-11H2,1H3/b4-2+
InChIKeyNHSVDCFLZGLRNJ-DUXPYHPUSA-N
MW306.35 g/mol
LogP4.06
Rot. Bonds6

About 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene

1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene (PubChem CID 162047256) has the molecular formula C14H17F3O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
PubChem CID162047256
Molecular FormulaC14H17F3O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)CCC/C=C/CC(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2S/c1-12-6-8-13(9-7-12)20(18,19)11-5-3-2-4-10-14(15,16)17/h2,4,6-9H,3,5,10-11H2,1H3/b4-2+
InChIKeyNHSVDCFLZGLRNJ-DUXPYHPUSA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
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1-methyl-4-(6,6,6-trifluorohex-3-enyl)benzene
CID 139667131
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1-methyl-4-pent-4-ynylsulfonylbenzene
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1-(3-azidopropylsulfonyl)-4-methylbenzene
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2-(4-methylphenyl)sulfonylethanesulfonic acid
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[(E)-2,2,2-trifluoroethylideneamino] 2-(4-methylphenyl)sulfonylethanesulfonate
CID 142271865
ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate
CID 122366207
4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide
CID 152780195

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene (CID 162047256) is 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)CCC/C=C/CC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene?
The InChIKey is NHSVDCFLZGLRNJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H17F3O2S/c1-12-6-8-13(9-7-12)20(18,19)11-5-3-2-4-10-14(15,16)17/h2,4,6-9H,3,5,10-11H2,1H3/b4-2+.
What are the key properties of 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene?
1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene has a molecular weight of 306.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene is sourced from PubChem (CID 162047256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).