1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

C9H4ClF7O2S — CID 2063486

IUPAC1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4ClF7O2S/c10-5-1-3-6(4-2-5)20(18,19)9(16,17)7(11,12)8(13,14)15/h1-4H
InChIKeyROBJMAPJQZNKML-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.90
Rot. Bonds3

About 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene

1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (PubChem CID 2063486) has the molecular formula C9H4ClF7O2S and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
PubChem CID2063486
Molecular FormulaC9H4ClF7O2S
Molecular Weight344.64 g/mol
Exact Mass343.95
IUPAC Name1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H4ClF7O2S/c10-5-1-3-6(4-2-5)20(18,19)9(16,17)7(11,12)8(13,14)15/h1-4H
InChIKeyROBJMAPJQZNKML-UHFFFAOYSA-N
XLogP3.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The IUPAC name of 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene (CID 2063486) is 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The canonical SMILES for 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is O=S(=O)(c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
The InChIKey is ROBJMAPJQZNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF7O2S/c10-5-1-3-6(4-2-5)20(18,19)9(16,17)7(11,12)8(13,14)15/h1-4H.
What are the key properties of 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene?
1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene has a molecular weight of 344.64 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)benzene is sourced from PubChem (CID 2063486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).