2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene

C19H18ClF3O2S — CID 58950054

IUPAC2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene
SMILESC=CCCCCC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF3O2S/c1-2-3-4-5-6-17(18-15(21)11-12-16(22)19(18)23)26(24,25)14-9-7-13(20)8-10-14/h2,7-12,17H,1,3-6H2
InChIKeyIHBWXVIOZBKNJQ-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.02
Rot. Bonds8

About 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene

2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene (PubChem CID 58950054) has the molecular formula C19H18ClF3O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene
PubChem CID58950054
Molecular FormulaC19H18ClF3O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene
SMILESC=CCCCCC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClF3O2S/c1-2-3-4-5-6-17(18-15(21)11-12-16(22)19(18)23)26(24,25)14-9-7-13(20)8-10-14/h2,7-12,17H,1,3-6H2
InChIKeyIHBWXVIOZBKNJQ-UHFFFAOYSA-N
XLogP6.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene (CID 58950054) is 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene is C=CCCCCC(c1c(F)ccc(F)c1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene?
The InChIKey is IHBWXVIOZBKNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O2S/c1-2-3-4-5-6-17(18-15(21)11-12-16(22)19(18)23)26(24,25)14-9-7-13(20)8-10-14/h2,7-12,17H,1,3-6H2.
What are the key properties of 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene?
2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene has a molecular weight of 402.87 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonylhept-6-enyl]-1,3,4-trifluorobenzene is sourced from PubChem (CID 58950054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).