2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane

C12H12ClF9S — CID 118344803

IUPAC2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane
SMILESCCCCC(Cl)CS(F)(F)(F)(F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12ClF9S/c1-2-3-4-6(13)5-23(19,20,21,22)12-10(17)8(15)7(14)9(16)11(12)18/h6H,2-5H2,1H3
InChIKeySGWGTLNKJSZRCE-UHFFFAOYSA-N
MW394.73 g/mol
LogP6.95
Rot. Bonds6

About 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane

2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane (PubChem CID 118344803) has the molecular formula C12H12ClF9S and a molecular weight of 394.73 g/mol. Its IUPAC name is 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane.

Molecular Properties

Compound Name2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane
PubChem CID118344803
Molecular FormulaC12H12ClF9S
Molecular Weight394.73 g/mol
Exact Mass394.02
IUPAC Name2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane
SMILESCCCCC(Cl)CS(F)(F)(F)(F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12ClF9S/c1-2-3-4-6(13)5-23(19,20,21,22)12-10(17)8(15)7(14)9(16)11(12)18/h6H,2-5H2,1H3
InChIKeySGWGTLNKJSZRCE-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane?
The IUPAC name of 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane (CID 118344803) is 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane.
What is the SMILES notation for 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane?
The canonical SMILES for 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane is CCCCC(Cl)CS(F)(F)(F)(F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane?
The InChIKey is SGWGTLNKJSZRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF9S/c1-2-3-4-6(13)5-23(19,20,21,22)12-10(17)8(15)7(14)9(16)11(12)18/h6H,2-5H2,1H3.
What are the key properties of 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane?
2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane has a molecular weight of 394.73 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexyl-tetrafluoro-(2,3,4,5,6-pentafluorophenyl)-λ6-sulfane is sourced from PubChem (CID 118344803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).