3,3,4,4,5,5-hexafluorohexane-1-sulfonate

C6H7F6O3S- — CID 20734548

IUPAC3,3,4,4,5,5-hexafluorohexane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H8F6O3S/c1-4(7,8)6(11,12)5(9,10)2-3-16(13,14)15/h2-3H2,1H3,(H,13,14,15)/p-1
InChIKeyRCJBIDJUXAYRCT-UHFFFAOYSA-M
MW273.17 g/mol
LogP1.85
Rot. Bonds5

About 3,3,4,4,5,5-hexafluorohexane-1-sulfonate

3,3,4,4,5,5-hexafluorohexane-1-sulfonate (PubChem CID 20734548) has the molecular formula C6H7F6O3S- and a molecular weight of 273.17 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluorohexane-1-sulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluorohexane-1-sulfonate
PubChem CID20734548
Molecular FormulaC6H7F6O3S-
Molecular Weight273.17 g/mol
Exact Mass273.00
IUPAC Name3,3,4,4,5,5-hexafluorohexane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)[O-]
InChIInChI=1S/C6H8F6O3S/c1-4(7,8)6(11,12)5(9,10)2-3-16(13,14)15/h2-3H2,1H3,(H,13,14,15)/p-1
InChIKeyRCJBIDJUXAYRCT-UHFFFAOYSA-M
XLogP1.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.85
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

4:2 Fluorotelomer sulfonic acid
CID 20734543
2-(Perfluorohexyl)ethane-1-sulfonate
CID 20734544
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
1-Heptanesulfonyl chloride, 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-
CID 103439
1-Hexanesulfonyl chloride, 3,3,4,4,5,5,6,6,6-nonafluoro-
CID 119684
CID 45278078
CID 45278078
4:2 Fluorotelomer sulfonate
CID 20734542
2-(Perfluorooctyl)ethane-1-sulfonate
CID 20734545
4,4,5,5,5-Pentafluoropentane-1-sulfonyl chloride
CID 21973190
3,3-Difluorobutane-1-sulfonyl chloride
CID 84664403
2,2-Difluorobutane-1-sulfonyl chloride
CID 105446602
Sodium;3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 155817542

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluorohexane-1-sulfonate?
The IUPAC name of 3,3,4,4,5,5-hexafluorohexane-1-sulfonate (CID 20734548) is 3,3,4,4,5,5-hexafluorohexane-1-sulfonate.
What is the SMILES notation for 3,3,4,4,5,5-hexafluorohexane-1-sulfonate?
The canonical SMILES for 3,3,4,4,5,5-hexafluorohexane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)CCS(=O)(=O)[O-].
What is the InChIKey of 3,3,4,4,5,5-hexafluorohexane-1-sulfonate?
The InChIKey is RCJBIDJUXAYRCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8F6O3S/c1-4(7,8)6(11,12)5(9,10)2-3-16(13,14)15/h2-3H2,1H3,(H,13,14,15)/p-1.
What are the key properties of 3,3,4,4,5,5-hexafluorohexane-1-sulfonate?
3,3,4,4,5,5-hexafluorohexane-1-sulfonate has a molecular weight of 273.17 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluorohexane-1-sulfonate is sourced from PubChem (CID 20734548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).