1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene

C8H3F6IO4S2 — CID 23016671

IUPAC1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1cccc(I)c1S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3F6IO4S2/c9-7(10,11)20(16,17)5-3-1-2-4(15)6(5)21(18,19)8(12,13)14/h1-3H
InChIKeySDNZPOJRHRQXLZ-UHFFFAOYSA-N
MW468.13 g/mol
LogP2.88
Rot. Bonds2

About 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene

1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene (PubChem CID 23016671) has the molecular formula C8H3F6IO4S2 and a molecular weight of 468.13 g/mol. Its IUPAC name is 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene
PubChem CID23016671
Molecular FormulaC8H3F6IO4S2
Molecular Weight468.13 g/mol
Exact Mass467.84
IUPAC Name1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1cccc(I)c1S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3F6IO4S2/c9-7(10,11)20(16,17)5-3-1-2-4(15)6(5)21(18,19)8(12,13)14/h1-3H
InChIKeySDNZPOJRHRQXLZ-UHFFFAOYSA-N
XLogP2.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.13
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-iodo-2,3-bis(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene (CID 23016671) is 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene is O=S(=O)(c1cccc(I)c1S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene?
The InChIKey is SDNZPOJRHRQXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6IO4S2/c9-7(10,11)20(16,17)5-3-1-2-4(15)6(5)21(18,19)8(12,13)14/h1-3H.
What are the key properties of 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene?
1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene has a molecular weight of 468.13 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3-bis(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 23016671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).