1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene

C19H19ClF2O2S — CID 135070600

IUPAC1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene
SMILESCCCC/C(=C\C(F)(F)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClF2O2S/c1-2-3-7-16(15-10-12-17(20)13-11-15)14-19(21,22)25(23,24)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7H2,1H3/b16-14+
InChIKeyJTKBJPTVMZHORX-JQIJEIRASA-N
MW384.88 g/mol
LogP5.98
Rot. Bonds7

About 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene

1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene (PubChem CID 135070600) has the molecular formula C19H19ClF2O2S and a molecular weight of 384.88 g/mol. Its IUPAC name is 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene
PubChem CID135070600
Molecular FormulaC19H19ClF2O2S
Molecular Weight384.88 g/mol
Exact Mass384.08
IUPAC Name1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene
SMILESCCCC/C(=C\C(F)(F)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClF2O2S/c1-2-3-7-16(15-10-12-17(20)13-11-15)14-19(21,22)25(23,24)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7H2,1H3/b16-14+
InChIKeyJTKBJPTVMZHORX-JQIJEIRASA-N
XLogP5.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.98
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)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene?
The IUPAC name of 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene (CID 135070600) is 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene.
What is the SMILES notation for 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene?
The canonical SMILES for 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene is CCCC/C(=C\C(F)(F)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene?
The InChIKey is JTKBJPTVMZHORX-JQIJEIRASA-N. The full InChI is InChI=1S/C19H19ClF2O2S/c1-2-3-7-16(15-10-12-17(20)13-11-15)14-19(21,22)25(23,24)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7H2,1H3/b16-14+.
What are the key properties of 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene?
1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene has a molecular weight of 384.88 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(benzenesulfonyl)-1,1-difluorohept-2-en-3-yl]-4-chlorobenzene is sourced from PubChem (CID 135070600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).