(2,2-difluorocyclohexyl) trifluoromethanesulfonate

C7H9F5O3S — CID 134300032

IUPAC(2,2-difluorocyclohexyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCCC1(F)F)C(F)(F)F
InChIInChI=1S/C7H9F5O3S/c8-6(9)4-2-1-3-5(6)15-16(13,14)7(10,11)12/h5H,1-4H2
InChIKeyRWZXZUXIJFVCQQ-UHFFFAOYSA-N
MW268.20 g/mol
LogP2.43
Rot. Bonds2

About (2,2-difluorocyclohexyl) trifluoromethanesulfonate

(2,2-difluorocyclohexyl) trifluoromethanesulfonate (PubChem CID 134300032) has the molecular formula C7H9F5O3S and a molecular weight of 268.20 g/mol. Its IUPAC name is (2,2-difluorocyclohexyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-difluorocyclohexyl) trifluoromethanesulfonate
PubChem CID134300032
Molecular FormulaC7H9F5O3S
Molecular Weight268.20 g/mol
Exact Mass268.02
IUPAC Name(2,2-difluorocyclohexyl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCCC1(F)F)C(F)(F)F
InChIInChI=1S/C7H9F5O3S/c8-6(9)4-2-1-3-5(6)15-16(13,14)7(10,11)12/h5H,1-4H2
InChIKeyRWZXZUXIJFVCQQ-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
Cyclohexyl trifluoromethanesulfonate
CID 14917491
(1s,2R,3R,4s,5S,6S)-2,3,4,5,6-pentafluorocyclohexyl trifluoromethanesulfonate
CID 91663987
1,2-Bistrifluoromethylsulfonyloxycyclohexane
CID 13214238
(2-Fluorocyclohexyl) trifluoromethanesulfonate
CID 14568555
Cyclohexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 17809734
(2-Fluorocyclohexyl) methanesulfonate
CID 74023809
(3-Fluorocyclohexyl) trifluoromethanesulfonate
CID 87154424
(4-Fluorocyclohexyl) 2,2,2-trifluoroethyl sulfite
CID 87154560
(2-Fluorocyclohexyl) 2,2,2-trifluoroethyl sulfite
CID 87154671
(2-Fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate
CID 87154944
(4-Fluorocyclohexyl) 2,2,2-trifluoroethyl sulfate
CID 87155026

Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclohexyl) trifluoromethanesulfonate?
The IUPAC name of (2,2-difluorocyclohexyl) trifluoromethanesulfonate (CID 134300032) is (2,2-difluorocyclohexyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-difluorocyclohexyl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-difluorocyclohexyl) trifluoromethanesulfonate is O=S(=O)(OC1CCCCC1(F)F)C(F)(F)F.
What is the InChIKey of (2,2-difluorocyclohexyl) trifluoromethanesulfonate?
The InChIKey is RWZXZUXIJFVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O3S/c8-6(9)4-2-1-3-5(6)15-16(13,14)7(10,11)12/h5H,1-4H2.
What are the key properties of (2,2-difluorocyclohexyl) trifluoromethanesulfonate?
(2,2-difluorocyclohexyl) trifluoromethanesulfonate has a molecular weight of 268.20 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclohexyl) trifluoromethanesulfonate is sourced from PubChem (CID 134300032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).