7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate

C11H15F8O4S- — CID 58961996

IUPAC7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate
SMILESCCCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F8O4S/c1-2-3-6-23-7-4-5-8(12,13)9(14,15)10(16,17)11(18,19)24(20,21)22/h2-7H2,1H3,(H,20,21,22)/p-1
InChIKeyDGRJQPLOIHDOSD-UHFFFAOYSA-M
MW395.29 g/mol
LogP3.63
Rot. Bonds11

About 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate

7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate (PubChem CID 58961996) has the molecular formula C11H15F8O4S- and a molecular weight of 395.29 g/mol. Its IUPAC name is 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate.

Molecular Properties

Compound Name7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate
PubChem CID58961996
Molecular FormulaC11H15F8O4S-
Molecular Weight395.29 g/mol
Exact Mass395.06
IUPAC Name7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate
SMILESCCCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F8O4S/c1-2-3-6-23-7-4-5-8(12,13)9(14,15)10(16,17)11(18,19)24(20,21)22/h2-7H2,1H3,(H,20,21,22)/p-1
InChIKeyDGRJQPLOIHDOSD-UHFFFAOYSA-M
XLogP3.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.63
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_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptyloxy)-propane-1-sulfonyl chloride
CID 134692284
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyloxy)propane-1-sulfonyl chloride
CID 134692293
Potassium 3-(2,2,3,3,4,4,5,5,6,6,7,7,7-trideca-fluoroheptyloxy)propane-1-sulfonate
CID 134692304
1-Methanesulfonyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptane
CID 12016773
1-Methanesulfonyloxy-6,6,7,7,7-pentafluoroheptane
CID 12017064
1,1,2,2-Tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorotetradecoxy)ethanesulfonic acid
CID 15099042
7-(Trifluoromethylsulfonyloxy)heptyl trifluoromethanesulfonate
CID 15815069
6-(2-Butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995407
Octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995411
Decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995448
Hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995475
6-Ethoxy-2,2,3,3,4,4,5,5-octafluorohexyl trifluoromethanesulfonate
CID 20082761

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate?
The IUPAC name of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate (CID 58961996) is 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate.
What is the SMILES notation for 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate?
The canonical SMILES for 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate is CCCCOCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate?
The InChIKey is DGRJQPLOIHDOSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F8O4S/c1-2-3-6-23-7-4-5-8(12,13)9(14,15)10(16,17)11(18,19)24(20,21)22/h2-7H2,1H3,(H,20,21,22)/p-1.
What are the key properties of 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate?
7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate has a molecular weight of 395.29 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,1,2,2,3,3,4,4-octafluoroheptane-1-sulfonate is sourced from PubChem (CID 58961996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).