1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride

C3ClF5O3S — CID 12559151

IUPAC1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride
SMILESO=C(C(F)(F)F)C(F)(F)S(=O)(=O)Cl
InChIInChI=1S/C3ClF5O3S/c4-13(11,12)3(8,9)1(10)2(5,6)7
InChIKeyTXCOUAQDMPEBLD-UHFFFAOYSA-N
MW246.54 g/mol
LogP1.28
Rot. Bonds2

About 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride

1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride (PubChem CID 12559151) has the molecular formula C3ClF5O3S and a molecular weight of 246.54 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride
PubChem CID12559151
Molecular FormulaC3ClF5O3S
Molecular Weight246.54 g/mol
Exact Mass245.92
IUPAC Name1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride
SMILESO=C(C(F)(F)F)C(F)(F)S(=O)(=O)Cl
InChIInChI=1S/C3ClF5O3S/c4-13(11,12)3(8,9)1(10)2(5,6)7
InChIKeyTXCOUAQDMPEBLD-UHFFFAOYSA-N
XLogP1.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.54
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride 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 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride (CID 12559151) is 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride is O=C(C(F)(F)F)C(F)(F)S(=O)(=O)Cl.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride?
The InChIKey is TXCOUAQDMPEBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3ClF5O3S/c4-13(11,12)3(8,9)1(10)2(5,6)7.
What are the key properties of 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride?
1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride has a molecular weight of 246.54 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-oxopropane-1-sulfonyl chloride is sourced from PubChem (CID 12559151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).