1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C5H7F5INO4S2 — CID 139318255

IUPAC1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)C(F)(F)S(=O)(=O)N(I)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F5INO4S2/c1-3(2)4(6,7)17(13,14)12(11)18(15,16)5(8,9)10/h3H,1-2H3
InChIKeyUROXZQAZYGKTKS-UHFFFAOYSA-N
MW431.14 g/mol
LogP2.07
Rot. Bonds4

About 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 139318255) has the molecular formula C5H7F5INO4S2 and a molecular weight of 431.14 g/mol. Its IUPAC name is 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID139318255
Molecular FormulaC5H7F5INO4S2
Molecular Weight431.14 g/mol
Exact Mass430.88
IUPAC Name1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCC(C)C(F)(F)S(=O)(=O)N(I)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F5INO4S2/c1-3(2)4(6,7)17(13,14)12(11)18(15,16)5(8,9)10/h3H,1-2H3
InChIKeyUROXZQAZYGKTKS-UHFFFAOYSA-N
XLogP2.07
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.14
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 139318255) is 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CC(C)C(F)(F)S(=O)(=O)N(I)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is UROXZQAZYGKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5INO4S2/c1-3(2)4(6,7)17(13,14)12(11)18(15,16)5(8,9)10/h3H,1-2H3.
What are the key properties of 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 431.14 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-iodo-2-methyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 139318255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).