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

C13H13F5O4S — CID 25197435

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate
SMILESCC(C)CC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O4S/c1-6(2)5-7(19)3-4-23(20,21)22-13-11(17)9(15)8(14)10(16)12(13)18/h6H,3-5H2,1-2H3
InChIKeyDEBLGPPBWCQWEW-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.10
Rot. Bonds7

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

(2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate (PubChem CID 25197435) has the molecular formula C13H13F5O4S and a molecular weight of 360.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate
PubChem CID25197435
Molecular FormulaC13H13F5O4S
Molecular Weight360.30 g/mol
Exact Mass360.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate
SMILESCC(C)CC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O4S/c1-6(2)5-7(19)3-4-23(20,21)22-13-11(17)9(15)8(14)10(16)12(13)18/h6H,3-5H2,1-2H3
InChIKeyDEBLGPPBWCQWEW-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.10
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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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate
CID 25197578
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162
(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate
CID 90222365
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate
CID 21496730
4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
CID 142460459
phenyl 3-oxohexane-1-sulfonate
CID 102166879
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid
CID 87135944
chloromethane;2,6-dimethylheptan-4-one
CID 174654113

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate (CID 25197435) is (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate is CC(C)CC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate?
The InChIKey is DEBLGPPBWCQWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O4S/c1-6(2)5-7(19)3-4-23(20,21)22-13-11(17)9(15)8(14)10(16)12(13)18/h6H,3-5H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate has a molecular weight of 360.30 g/mol, XLogP of 3.10, 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) 5-methyl-3-oxohexane-1-sulfonate is sourced from PubChem (CID 25197435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).