1-benzylsulfonyl-3-iodobenzene

C13H11IO2S — CID 145226686

IUPAC1-benzylsulfonyl-3-iodobenzene
SMILESO=S(=O)(Cc1ccccc1)c1cccc(I)c1
InChIInChI=1S/C13H11IO2S/c14-12-7-4-8-13(9-12)17(15,16)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyUOUIAFHAKHLJQP-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.27
Rot. Bonds3

About 1-benzylsulfonyl-3-iodobenzene

1-benzylsulfonyl-3-iodobenzene (PubChem CID 145226686) has the molecular formula C13H11IO2S and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-iodobenzene.

Molecular Properties

Compound Name1-benzylsulfonyl-3-iodobenzene
PubChem CID145226686
Molecular FormulaC13H11IO2S
Molecular Weight358.20 g/mol
Exact Mass357.95
IUPAC Name1-benzylsulfonyl-3-iodobenzene
SMILESO=S(=O)(Cc1ccccc1)c1cccc(I)c1
InChIInChI=1S/C13H11IO2S/c14-12-7-4-8-13(9-12)17(15,16)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyUOUIAFHAKHLJQP-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-iodobenzene?
The IUPAC name of 1-benzylsulfonyl-3-iodobenzene (CID 145226686) is 1-benzylsulfonyl-3-iodobenzene.
What is the SMILES notation for 1-benzylsulfonyl-3-iodobenzene?
The canonical SMILES for 1-benzylsulfonyl-3-iodobenzene is O=S(=O)(Cc1ccccc1)c1cccc(I)c1.
What is the InChIKey of 1-benzylsulfonyl-3-iodobenzene?
The InChIKey is UOUIAFHAKHLJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO2S/c14-12-7-4-8-13(9-12)17(15,16)10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfonyl-3-iodobenzene?
1-benzylsulfonyl-3-iodobenzene has a molecular weight of 358.20 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-iodobenzene is sourced from PubChem (CID 145226686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).