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

C10H7F5O4S — CID 25197578

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate
SMILESCC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O4S/c1-4(16)2-3-20(17,18)19-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKeyFKKVMGXUDSWKDM-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.07
Rot. Bonds5

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

(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate (PubChem CID 25197578) has the molecular formula C10H7F5O4S and a molecular weight of 318.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate
PubChem CID25197578
Molecular FormulaC10H7F5O4S
Molecular Weight318.22 g/mol
Exact Mass318.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate
SMILESCC(=O)CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O4S/c1-4(16)2-3-20(17,18)19-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKeyFKKVMGXUDSWKDM-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.07
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'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate (CID 25197578) is (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate is 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) 3-oxobutane-1-sulfonate?
The InChIKey is FKKVMGXUDSWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O4S/c1-4(16)2-3-20(17,18)19-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate has a molecular weight of 318.22 g/mol, XLogP of 2.07, 5 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-oxobutane-1-sulfonate is sourced from PubChem (CID 25197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).