N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide

C12H13BrF3NO3S — CID 106301296

IUPACN-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CBr)CCOCC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13BrF3NO3S/c13-7-12(1-3-20-4-2-12)17-21(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,1-4,7H2
InChIKeyOHUICTNIPKAWQT-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.33
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide

N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 106301296) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID106301296
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CBr)CCOCC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13BrF3NO3S/c13-7-12(1-3-20-4-2-12)17-21(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,1-4,7H2
InChIKeyOHUICTNIPKAWQT-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide (CID 106301296) is N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide is O=S(=O)(NC1(CBr)CCOCC1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is OHUICTNIPKAWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c13-7-12(1-3-20-4-2-12)17-21(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,1-4,7H2.
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 388.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 106301296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).