(5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate

C10H13F9O4S — CID 19028485

IUPAC(5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate
SMILESCCCCOCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F9O4S/c1-2-3-4-22-5-7(11,12)9(15,16)8(13,14)6-23-24(20,21)10(17,18)19/h2-6H2,1H3
InChIKeyLMWZXIRIMQBJSD-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.58
Rot. Bonds10

About (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate

(5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate (PubChem CID 19028485) has the molecular formula C10H13F9O4S and a molecular weight of 400.26 g/mol. Its IUPAC name is (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate
PubChem CID19028485
Molecular FormulaC10H13F9O4S
Molecular Weight400.26 g/mol
Exact Mass400.04
IUPAC Name(5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate
SMILESCCCCOCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F9O4S/c1-2-3-4-22-5-7(11,12)9(15,16)8(13,14)6-23-24(20,21)10(17,18)19/h2-6H2,1H3
InChIKeyLMWZXIRIMQBJSD-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,2,3,3,4,4-Hexafluoro-5-methoxypentyl trifluoromethanesulfonate
CID 15789469
(5-Ethoxy-2,2,3,3,4,4-hexafluoropentoxy) trifluoromethanesulfonate
CID 20082748
6-Ethoxy-2,2,3,3,4,4,5,5-octafluorohexyl trifluoromethanesulfonate
CID 20082761
(5-Butoxy-2,2,3,3,4,4-hexafluoropentoxy) trifluoromethanesulfonate
CID 20082779
2,2,3,3,4,4-Hexafluoro-5-ethoxypentyl trifluoromethanesulfonate
CID 21832544
(4-Butoxy-1,2,2,3,3,4,4-heptafluorobutyl) trifluoromethanesulfonate
CID 53969289
(3-Butoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
CID 54079987
(1,2,2,3,3-Pentafluoro-3-hexoxypropyl) trifluoromethanesulfonate
CID 54384896
1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoro-5-methoxypentoxy)ethanesulfonyl fluoride
CID 57910403
(1,1,2,2,3,3-Hexafluoro-3-hexoxypropyl) trifluoromethanesulfonate
CID 88161041
(3-Butoxy-1,1,2,2,3,3-hexafluoropropyl) trifluoromethanesulfonate
CID 88161065
(4-Butoxy-1,1,2,2,3,3,4,4-octafluorobutyl) trifluoromethanesulfonate
CID 88161193

Frequently Asked Questions

What is the IUPAC name of (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate?
The IUPAC name of (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate (CID 19028485) is (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate?
The canonical SMILES for (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate is CCCCOCC(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate?
The InChIKey is LMWZXIRIMQBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F9O4S/c1-2-3-4-22-5-7(11,12)9(15,16)8(13,14)6-23-24(20,21)10(17,18)19/h2-6H2,1H3.
What are the key properties of (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate?
(5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate has a molecular weight of 400.26 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butoxy-2,2,3,3,4,4-hexafluoropentyl) trifluoromethanesulfonate is sourced from PubChem (CID 19028485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).