1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid

C11H6ClF7O3S — CID 141497498

IUPAC1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid
SMILESO=S(=O)(O)C(Cc1cccc(Cl)c1F)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6ClF7O3S/c12-6-3-1-2-5(8(6)13)4-7(23(20,21)22)9(10(14,15)16)11(17,18)19/h1-3H,4H2,(H,20,21,22)
InChIKeyVSQXRSBIHUAKFM-UHFFFAOYSA-N
MW386.67 g/mol
LogP4.29
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid

1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid (PubChem CID 141497498) has the molecular formula C11H6ClF7O3S and a molecular weight of 386.67 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid
PubChem CID141497498
Molecular FormulaC11H6ClF7O3S
Molecular Weight386.67 g/mol
Exact Mass385.96
IUPAC Name1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid
SMILESO=S(=O)(O)C(Cc1cccc(Cl)c1F)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6ClF7O3S/c12-6-3-1-2-5(8(6)13)4-7(23(20,21)22)9(10(14,15)16)11(17,18)19/h1-3H,4H2,(H,20,21,22)
InChIKeyVSQXRSBIHUAKFM-UHFFFAOYSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid 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

2-(3-chloro-2-fluorophenyl)acetamide
CID 91291585
1-chloro-3-ethyl-2-fluorobenzene;1-methyl-2-(trifluoromethyl)benzene
CID 143923368
1-(3-chloro-2-fluorophenyl)-3-methylsulfonylbutan-2-one
CID 102865647
1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
CID 82801918
2-(3-chloro-2-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 102865739
(E)-1-(3-chloro-2-fluorophenyl)hex-3-en-2-one
CID 103454419
1-(3-chloro-2-fluorophenyl)-3-ethylsulfanylpropan-2-one
CID 102857196
2-(3-chloro-2-fluorophenyl)-1-(2,3-dichlorophenyl)ethanone
CID 82802165
1-tert-butylsulfanyl-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102857199
2-(3-chloro-2-fluorophenyl)-1-(oxan-4-yl)ethanone
CID 82802592
1-(3-chloro-2-fluorophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 82803396
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865627

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid (CID 141497498) is 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid is O=S(=O)(O)C(Cc1cccc(Cl)c1F)=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid?
The InChIKey is VSQXRSBIHUAKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF7O3S/c12-6-3-1-2-5(8(6)13)4-7(23(20,21)22)9(10(14,15)16)11(17,18)19/h1-3H,4H2,(H,20,21,22).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid?
1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid has a molecular weight of 386.67 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)but-2-ene-2-sulfonic acid is sourced from PubChem (CID 141497498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).