octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H17F9O3S — CID 18995411

IUPACoctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9O3S/c1-2-3-4-5-6-7-8-24-25(22,23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-8H2,1H3
InChIKeyDQVMASUSYNWHPZ-UHFFFAOYSA-N
MW412.31 g/mol
LogP5.12
Rot. Bonds11

About octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995411) has the molecular formula C12H17F9O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameoctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995411
Molecular FormulaC12H17F9O3S
Molecular Weight412.31 g/mol
Exact Mass412.08
IUPAC Nameoctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9O3S/c1-2-3-4-5-6-7-8-24-25(22,23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-8H2,1H3
InChIKeyDQVMASUSYNWHPZ-UHFFFAOYSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate
CID 15343311
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl nonafluorobutane-1-sulfonate
CID 10974431
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecyl nonafluorobutane-1-sulfonate
CID 91941215
Octyl triflate
CID 10869071
Octadecyl triflate
CID 10916438
Methanesulfonic acid, trifluoro-, hexadecyl ester
CID 11014229
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
Nonyltriflate
CID 21785764
Trifluoromethanesulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11294899
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
Lithium perfluorooctane sulfonate-lithium dodecyl sulfate
CID 129725763
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl trifluoromethanesulfonate
CID 134877808

Frequently Asked Questions

What is the IUPAC name of octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995411) is octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DQVMASUSYNWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9O3S/c1-2-3-4-5-6-7-8-24-25(22,23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-8H2,1H3.
What are the key properties of octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 412.31 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).