2,2,3,3,3-pentafluoropropyl phenyl sulfite

C9H7F5O3S — CID 87154398

IUPAC2,2,3,3,3-pentafluoropropyl phenyl sulfite
SMILESO=S(OCC(F)(F)C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C9H7F5O3S/c10-8(11,9(12,13)14)6-16-18(15)17-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyISTPAMJOHHTANK-UHFFFAOYSA-N
MW290.21 g/mol
LogP2.86
Rot. Bonds5

About 2,2,3,3,3-pentafluoropropyl phenyl sulfite

2,2,3,3,3-pentafluoropropyl phenyl sulfite (PubChem CID 87154398) has the molecular formula C9H7F5O3S and a molecular weight of 290.21 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl phenyl sulfite.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl phenyl sulfite
PubChem CID87154398
Molecular FormulaC9H7F5O3S
Molecular Weight290.21 g/mol
Exact Mass290.00
IUPAC Name2,2,3,3,3-pentafluoropropyl phenyl sulfite
SMILESO=S(OCC(F)(F)C(F)(F)F)Oc1ccccc1
InChIInChI=1S/C9H7F5O3S/c10-8(11,9(12,13)14)6-16-18(15)17-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyISTPAMJOHHTANK-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,3-pentafluoropropyl phenyl sulfite 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 2,2,3,3,3-pentafluoropropyl phenyl sulfite?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl phenyl sulfite (CID 87154398) is 2,2,3,3,3-pentafluoropropyl phenyl sulfite.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl phenyl sulfite?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl phenyl sulfite is O=S(OCC(F)(F)C(F)(F)F)Oc1ccccc1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl phenyl sulfite?
The InChIKey is ISTPAMJOHHTANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O3S/c10-8(11,9(12,13)14)6-16-18(15)17-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2,2,3,3,3-pentafluoropropyl phenyl sulfite?
2,2,3,3,3-pentafluoropropyl phenyl sulfite has a molecular weight of 290.21 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl phenyl sulfite is sourced from PubChem (CID 87154398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).