1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C6F13O3S- — CID 16760155

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1
InChIKeyQZHDEAJFRJCDMF-UHFFFAOYSA-M
MW399.10 g/mol
LogP3.23
Rot. Bonds5

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 16760155) has the molecular formula C6F13O3S- and a molecular weight of 399.10 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID16760155
Molecular FormulaC6F13O3S-
Molecular Weight399.10 g/mol
Exact Mass398.94
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1
InChIKeyQZHDEAJFRJCDMF-UHFFFAOYSA-M
XLogP3.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Perfluorohexanesulfonic Acid
CID 67734
Potassium perfluorobutanesulfonate
CID 23675274
Potassium perfluorohexanesulfonate
CID 23678874
Perfluorohexanesulfonamide
CID 11603678
Perfluoro-1-butanesulfonyl fluoride
CID 67814
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl chloride
CID 324955
Sodium perfluorohexanesulfonate
CID 23704962
Azanium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 73556409
Perfluorooctanesulfonate
CID 3736298
Perfluorobutanesulfonate
CID 3741048
1-Hexanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
CID 67918
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulphonyl chloride
CID 100374

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 16760155) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is QZHDEAJFRJCDMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 399.10 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 16760155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).