(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate

C6ClF11O3S — CID 12599137

IUPAC(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)Cl)C(F)(F)F
InChIInChI=1S/C6ClF11O3S/c7-1(8)2(9,10)3(11,12)4(13,14)5(1,15)21-22(19,20)6(16,17)18
InChIKeyRKBZUBAALOLGJT-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.34
Rot. Bonds2

About (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate

(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate (PubChem CID 12599137) has the molecular formula C6ClF11O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate
PubChem CID12599137
Molecular FormulaC6ClF11O3S
Molecular Weight396.56 g/mol
Exact Mass395.91
IUPAC Name(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)Cl)C(F)(F)F
InChIInChI=1S/C6ClF11O3S/c7-1(8)2(9,10)3(11,12)4(13,14)5(1,15)21-22(19,20)6(16,17)18
InChIKeyRKBZUBAALOLGJT-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
CID 10851163
1-chloro-1,2,2,3,3,4,4,5,5,6,6,7,7-tridecafluorocycloheptane
CID 139815776
methyl (1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl) sulfate
CID 87154403
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
propan-2-yl trifluoromethanesulfonate
CID 10877967
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[chloro-bis(dimethylamino)methyl] trifluoromethanesulfonate
CID 140514864
(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
CID 134895814
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
1-chloro-1,2,2,3,3-pentafluorocyclopropane
CID 23233207

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate?
The IUPAC name of (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate (CID 12599137) is (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate?
The canonical SMILES for (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate is O=S(=O)(OC1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)Cl)C(F)(F)F.
What is the InChIKey of (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate?
The InChIKey is RKBZUBAALOLGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6ClF11O3S/c7-1(8)2(9,10)3(11,12)4(13,14)5(1,15)21-22(19,20)6(16,17)18.
What are the key properties of (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate?
(2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate has a molecular weight of 396.56 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,2,3,3,4,4,5,5-octafluorocyclopentyl) trifluoromethanesulfonate is sourced from PubChem (CID 12599137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).