2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H2F24O3S — CID 10974431

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(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/C12H2F24O3S/c13-2(14,1-39-40(37,38)12(35,36)9(27,28)8(25,26)11(32,33)34)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)10(29,30)31/h1H2
InChIKeyQVGVUEVPLRVFEE-UHFFFAOYSA-N
MW682.16 g/mol
LogP7.13
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 10974431) has the molecular formula C12H2F24O3S and a molecular weight of 682.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID10974431
Molecular FormulaC12H2F24O3S
Molecular Weight682.16 g/mol
Exact Mass681.93
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(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/C12H2F24O3S/c13-2(14,1-39-40(37,38)12(35,36)9(27,28)8(25,26)11(32,33)34)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)10(29,30)31/h1H2
InChIKeyQVGVUEVPLRVFEE-UHFFFAOYSA-N
XLogP7.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.16
LogP ≤ 57.13
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'}

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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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 trifluoromethanesulfonate
CID 11016909
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
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl nonafluorobutane-1-sulfonate
CID 98463141
Trifluoromethanesulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11294899
Perfluorononanosulfonic acid
CID 134824357
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl trifluoromethanesulfonate
CID 134877808
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl trifluoromethanesulfonate
CID 15851584
3-(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 17976523
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
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
CID 19428681

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 10974431) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QVGVUEVPLRVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F24O3S/c13-2(14,1-39-40(37,38)12(35,36)9(27,28)8(25,26)11(32,33)34)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)10(29,30)31/h1H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 682.16 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 10974431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).