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

C8F18O3S — CID 12694828

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18O3S/c9-1(10,5(17,18)19)3(13,14)7(23,24)29-30(27,28)8(25,26)4(15,16)2(11,12)6(20,21)22
InChIKeyOCSHIDISBFQVTH-UHFFFAOYSA-N
MW518.12 g/mol
LogP5.18
Rot. Bonds7

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

1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 12694828) has the molecular formula C8F18O3S and a molecular weight of 518.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID12694828
Molecular FormulaC8F18O3S
Molecular Weight518.12 g/mol
Exact Mass517.93
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18O3S/c9-1(10,5(17,18)19)3(13,14)7(23,24)29-30(27,28)8(25,26)4(15,16)2(11,12)6(20,21)22
InChIKeyOCSHIDISBFQVTH-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-Heptafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 2782371
2,2,3,4,4,4-Hexafluorobutyl nonafluorobutane-1-sulfonate
CID 86638305
Oxa-PFSAs(n4) ion
CID 162679401
ME-PFSAs(n4) ion
CID 162679440
Trifluoromethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12871823
Perfluoro-4-butoxy-1butylsulfonyl fluoride
CID 168300760
1,1,2,2,2-Pentafluoroethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 12694827
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 21732803
1-(Pentafluoroethyl)trifluoroethanesultone
CID 13661516
(1,1,2,2,3,3,4,4-Octafluoro-4-iodobutyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21732802
[1,1,2,2,3,3,4,4-Octafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)butyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 21732861
1,1,2,2,3,3,4,4-Octafluoro-4-(trifluoromethoxy)butane-1-sulfonyl fluoride
CID 131741601

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 12694828) is 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OCSHIDISBFQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18O3S/c9-1(10,5(17,18)19)3(13,14)7(23,24)29-30(27,28)8(25,26)4(15,16)2(11,12)6(20,21)22.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 518.12 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 12694828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).