1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene

C12H4ClF13O2S — CID 3544484

IUPAC1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4ClF13O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKeyWIAOFRAJPPTYEE-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.81
Rot. Bonds6

About 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene

1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene (PubChem CID 3544484) has the molecular formula C12H4ClF13O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
PubChem CID3544484
Molecular FormulaC12H4ClF13O2S
Molecular Weight494.66 g/mol
Exact Mass493.94
IUPAC Name1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4ClF13O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H
InChIKeyWIAOFRAJPPTYEE-UHFFFAOYSA-N
XLogP5.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene 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-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene (CID 3544484) is 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene is O=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
The InChIKey is WIAOFRAJPPTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF13O2S/c13-5-1-3-6(4-2-5)29(27,28)12(25,26)10(20,21)8(16,17)7(14,15)9(18,19)11(22,23)24/h1-4H.
What are the key properties of 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene?
1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene has a molecular weight of 494.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)benzene is sourced from PubChem (CID 3544484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).