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

C9H7F5O3S — CID 23067830

IUPAC(2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O3S/c1-2-3-18(15,16)17-9-7(13)5(11)4(10)6(12)8(9)14/h2-3H2,1H3
InChIKeyVSPHIRINFHZJHE-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.50
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate (PubChem CID 23067830) has the molecular formula C9H7F5O3S and a molecular weight of 290.21 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate
PubChem CID23067830
Molecular FormulaC9H7F5O3S
Molecular Weight290.21 g/mol
Exact Mass290.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O3S/c1-2-3-18(15,16)17-9-7(13)5(11)4(10)6(12)8(9)14/h2-3H2,1H3
InChIKeyVSPHIRINFHZJHE-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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) propane-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) propane-1-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate (CID 23067830) is (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate is CCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate?
The InChIKey is VSPHIRINFHZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O3S/c1-2-3-18(15,16)17-9-7(13)5(11)4(10)6(12)8(9)14/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate?
(2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate has a molecular weight of 290.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) propane-1-sulfonate is sourced from PubChem (CID 23067830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).