1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene

C18H17F3O3S — CID 15906090

IUPAC1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene
SMILESCCOc1ccc(/C(=C(/C)S(=O)(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O3S/c1-3-24-15-11-9-14(10-12-15)17(18(19,20)21)13(2)25(22,23)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3/b17-13+
InChIKeyFHMUSRVJJUZZAM-GHRIWEEISA-N
MW370.39 g/mol
LogP4.85
Rot. Bonds5

About 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene

1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene (PubChem CID 15906090) has the molecular formula C18H17F3O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene.

Molecular Properties

Compound Name1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene
PubChem CID15906090
Molecular FormulaC18H17F3O3S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Name1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene
SMILESCCOc1ccc(/C(=C(/C)S(=O)(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H17F3O3S/c1-3-24-15-11-9-14(10-12-15)17(18(19,20)21)13(2)25(22,23)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3/b17-13+
InChIKeyFHMUSRVJJUZZAM-GHRIWEEISA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
1-Methoxy-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10131479
3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
5-(3-Fluoro-4-methoxy-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene
CID 10571335
6-[4-(Methylsulfonyl)phenyl]-5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-ene
CID 10597571
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
US9771320, Example 13
CID 118220919
6-Ethyl-3-trifluoromethyl-2,3-dihydro-benzo[1,4]oxathiine 4,4-dioxide
CID 571273

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene?
The IUPAC name of 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene (CID 15906090) is 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene.
What is the SMILES notation for 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene?
The canonical SMILES for 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene is CCOc1ccc(/C(=C(/C)S(=O)(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene?
The InChIKey is FHMUSRVJJUZZAM-GHRIWEEISA-N. The full InChI is InChI=1S/C18H17F3O3S/c1-3-24-15-11-9-14(10-12-15)17(18(19,20)21)13(2)25(22,23)16-7-5-4-6-8-16/h4-12H,3H2,1-2H3/b17-13+.
What are the key properties of 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene?
1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene has a molecular weight of 370.39 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(benzenesulfonyl)-1,1,1-trifluorobut-2-en-2-yl]-4-ethoxybenzene is sourced from PubChem (CID 15906090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).