1-fluoro-3-(iodomethylsulfonyl)benzene

C7H6FIO2S — CID 163495375

IUPAC1-fluoro-3-(iodomethylsulfonyl)benzene
SMILESO=S(=O)(CI)c1cccc(F)c1
InChIInChI=1S/C7H6FIO2S/c8-6-2-1-3-7(4-6)12(10,11)5-9/h1-4H,5H2
InChIKeyCQGBOKCNAPGGES-UHFFFAOYSA-N
MW300.09 g/mol
LogP1.99
Rot. Bonds2

About 1-fluoro-3-(iodomethylsulfonyl)benzene

1-fluoro-3-(iodomethylsulfonyl)benzene (PubChem CID 163495375) has the molecular formula C7H6FIO2S and a molecular weight of 300.09 g/mol. Its IUPAC name is 1-fluoro-3-(iodomethylsulfonyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(iodomethylsulfonyl)benzene
PubChem CID163495375
Molecular FormulaC7H6FIO2S
Molecular Weight300.09 g/mol
Exact Mass299.91
IUPAC Name1-fluoro-3-(iodomethylsulfonyl)benzene
SMILESO=S(=O)(CI)c1cccc(F)c1
InChIInChI=1S/C7H6FIO2S/c8-6-2-1-3-7(4-6)12(10,11)5-9/h1-4H,5H2
InChIKeyCQGBOKCNAPGGES-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 80996727

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(iodomethylsulfonyl)benzene?
The IUPAC name of 1-fluoro-3-(iodomethylsulfonyl)benzene (CID 163495375) is 1-fluoro-3-(iodomethylsulfonyl)benzene.
What is the SMILES notation for 1-fluoro-3-(iodomethylsulfonyl)benzene?
The canonical SMILES for 1-fluoro-3-(iodomethylsulfonyl)benzene is O=S(=O)(CI)c1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-(iodomethylsulfonyl)benzene?
The InChIKey is CQGBOKCNAPGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FIO2S/c8-6-2-1-3-7(4-6)12(10,11)5-9/h1-4H,5H2.
What are the key properties of 1-fluoro-3-(iodomethylsulfonyl)benzene?
1-fluoro-3-(iodomethylsulfonyl)benzene has a molecular weight of 300.09 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(iodomethylsulfonyl)benzene is sourced from PubChem (CID 163495375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).