1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene

C16H9ClF6O2S — CID 154712333

IUPAC1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene
SMILESO=S(=O)(/C=C(/Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H9ClF6O2S/c17-14(9-26(24,25)13-4-2-1-3-5-13)10-6-11(15(18,19)20)8-12(7-10)16(21,22)23/h1-9H/b14-9+
InChIKeyGXFXYBMMVTVFQT-NTEUORMPSA-N
MW414.75 g/mol
LogP5.74
Rot. Bonds3

About 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene

1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 154712333) has the molecular formula C16H9ClF6O2S and a molecular weight of 414.75 g/mol. Its IUPAC name is 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID154712333
Molecular FormulaC16H9ClF6O2S
Molecular Weight414.75 g/mol
Exact Mass413.99
IUPAC Name1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene
SMILESO=S(=O)(/C=C(/Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C16H9ClF6O2S/c17-14(9-26(24,25)13-4-2-1-3-5-13)10-6-11(15(18,19)20)8-12(7-10)16(21,22)23/h1-9H/b14-9+
InChIKeyGXFXYBMMVTVFQT-NTEUORMPSA-N
XLogP5.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.75
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene (CID 154712333) is 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene is O=S(=O)(/C=C(/Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is GXFXYBMMVTVFQT-NTEUORMPSA-N. The full InChI is InChI=1S/C16H9ClF6O2S/c17-14(9-26(24,25)13-4-2-1-3-5-13)10-6-11(15(18,19)20)8-12(7-10)16(21,22)23/h1-9H/b14-9+.
What are the key properties of 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene?
1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 414.75 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 154712333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).