2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate

C9H4Cl2F3O2S- — CID 123867022

IUPAC2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
SMILESO=S([O-])C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H5Cl2F3O2S/c10-6-1-5(2-7(11)3-6)8(4-17(15)16)9(12,13)14/h1-4H,(H,15,16)/p-1
InChIKeyIKHONLTWFCDRAP-UHFFFAOYSA-M
MW304.10 g/mol
LogP3.78
Rot. Bonds2

About 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate

2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate (PubChem CID 123867022) has the molecular formula C9H4Cl2F3O2S- and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
PubChem CID123867022
Molecular FormulaC9H4Cl2F3O2S-
Molecular Weight304.10 g/mol
Exact Mass302.93
IUPAC Name2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
SMILESO=S([O-])C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H5Cl2F3O2S/c10-6-1-5(2-7(11)3-6)8(4-17(15)16)9(12,13)14/h1-4H,(H,15,16)/p-1
InChIKeyIKHONLTWFCDRAP-UHFFFAOYSA-M
XLogP3.78
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate 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-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate?
The IUPAC name of 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate (CID 123867022) is 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate?
The canonical SMILES for 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate is O=S([O-])C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate?
The InChIKey is IKHONLTWFCDRAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5Cl2F3O2S/c10-6-1-5(2-7(11)3-6)8(4-17(15)16)9(12,13)14/h1-4H,(H,15,16)/p-1.
What are the key properties of 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate?
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate has a molecular weight of 304.10 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate is sourced from PubChem (CID 123867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).