(2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate

C12H11F5O4S — CID 25197439

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate
SMILESCCCC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5O4S/c1-2-3-6(18)4-5-22(19,20)21-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H2,1H3
InChIKeyZILHXKYVGZFZAJ-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.85
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate

(2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate (PubChem CID 25197439) has the molecular formula C12H11F5O4S and a molecular weight of 346.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate
PubChem CID25197439
Molecular FormulaC12H11F5O4S
Molecular Weight346.27 g/mol
Exact Mass346.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate
SMILESCCCC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5O4S/c1-2-3-6(18)4-5-22(19,20)21-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H2,1H3
InChIKeyZILHXKYVGZFZAJ-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate (CID 25197439) is (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate is CCCC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate?
The InChIKey is ZILHXKYVGZFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O4S/c1-2-3-6(18)4-5-22(19,20)21-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate has a molecular weight of 346.27 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-oxohexane-1-sulfonate is sourced from PubChem (CID 25197439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).