1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene

C15H9Cl2F3O2S — CID 118270316

IUPAC1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
SMILESO=S(=O)(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H9Cl2F3O2S/c16-11-6-10(7-12(17)8-11)14(15(18,19)20)9-23(21,22)13-4-2-1-3-5-13/h1-9H/b14-9+
InChIKeyAIBDNUNDQBCFGC-NTEUORMPSA-N
MW381.20 g/mol
LogP5.37
Rot. Bonds3

About 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene

1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene (PubChem CID 118270316) has the molecular formula C15H9Cl2F3O2S and a molecular weight of 381.20 g/mol. Its IUPAC name is 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
PubChem CID118270316
Molecular FormulaC15H9Cl2F3O2S
Molecular Weight381.20 g/mol
Exact Mass379.97
IUPAC Name1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
SMILESO=S(=O)(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H9Cl2F3O2S/c16-11-6-10(7-12(17)8-11)14(15(18,19)20)9-23(21,22)13-4-2-1-3-5-13/h1-9H/b14-9+
InChIKeyAIBDNUNDQBCFGC-NTEUORMPSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.20
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The IUPAC name of 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene (CID 118270316) is 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The canonical SMILES for 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene is O=S(=O)(/C=C(\c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
The InChIKey is AIBDNUNDQBCFGC-NTEUORMPSA-N. The full InChI is InChI=1S/C15H9Cl2F3O2S/c16-11-6-10(7-12(17)8-11)14(15(18,19)20)9-23(21,22)13-4-2-1-3-5-13/h1-9H/b14-9+.
What are the key properties of 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene?
1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene has a molecular weight of 381.20 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene is sourced from PubChem (CID 118270316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).