(4-ethenylphenyl)-difluoromethanesulfonate

C9H7F2O3S- — CID 59554748

IUPAC(4-ethenylphenyl)-difluoromethanesulfonate
SMILESC=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8F2O3S/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14/h2-6H,1H2,(H,12,13,14)/p-1
InChIKeyRNZKMZZSOVISJN-UHFFFAOYSA-M
MW233.22 g/mol
LogP1.92
Rot. Bonds3

About (4-ethenylphenyl)-difluoromethanesulfonate

(4-ethenylphenyl)-difluoromethanesulfonate (PubChem CID 59554748) has the molecular formula C9H7F2O3S- and a molecular weight of 233.22 g/mol. Its IUPAC name is (4-ethenylphenyl)-difluoromethanesulfonate.

Molecular Properties

Compound Name(4-ethenylphenyl)-difluoromethanesulfonate
PubChem CID59554748
Molecular FormulaC9H7F2O3S-
Molecular Weight233.22 g/mol
Exact Mass233.01
IUPAC Name(4-ethenylphenyl)-difluoromethanesulfonate
SMILESC=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H8F2O3S/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14/h2-6H,1H2,(H,12,13,14)/p-1
InChIKeyRNZKMZZSOVISJN-UHFFFAOYSA-M
XLogP1.92
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-ethenylphenyl)-difluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

Phenylmethylsulfonyl Fluoride
CID 4784
Phenylmethanesulfonyl chloride
CID 74740
Phenyldifluoromethanesulfonamide
CID 12195854
Potassium Xylenesulfonate
CID 23689308
4-Methylphenyl-difluoromethanesulfonamide
CID 44405177
Sodium benzylsulfonate
CID 23668604
2-(4-Methylphenyl)ethene-1-sulfonyl fluoride
CID 121553281
Ethenesulfonyl fluoride, 2-phenyl-
CID 5357730
(E)-2-phenylethene-1-sulfonyl chloride
CID 5369377
2-Trifluoromethylbenzenesulphonyl chloride
CID 136616
1-Ethenyl-4-(trifluoromethyl)benzene
CID 2782798
3-Phenylpropane-1-sulfonyl fluoride
CID 25017076

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)-difluoromethanesulfonate?
The IUPAC name of (4-ethenylphenyl)-difluoromethanesulfonate (CID 59554748) is (4-ethenylphenyl)-difluoromethanesulfonate.
What is the SMILES notation for (4-ethenylphenyl)-difluoromethanesulfonate?
The canonical SMILES for (4-ethenylphenyl)-difluoromethanesulfonate is C=Cc1ccc(C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of (4-ethenylphenyl)-difluoromethanesulfonate?
The InChIKey is RNZKMZZSOVISJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F2O3S/c1-2-7-3-5-8(6-4-7)9(10,11)15(12,13)14/h2-6H,1H2,(H,12,13,14)/p-1.
What are the key properties of (4-ethenylphenyl)-difluoromethanesulfonate?
(4-ethenylphenyl)-difluoromethanesulfonate has a molecular weight of 233.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-difluoromethanesulfonate is sourced from PubChem (CID 59554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).