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

C12H13ClF3NO3S — CID 106301395

IUPACN-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13ClF3NO3S/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
InChIKeyFHSNWVDZIKJAND-UHFFFAOYSA-N
MW343.75 g/mol
LogP2.17
Rot. Bonds4

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

N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 106301395) has the molecular formula C12H13ClF3NO3S and a molecular weight of 343.75 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID106301395
Molecular FormulaC12H13ClF3NO3S
Molecular Weight343.75 g/mol
Exact Mass343.03
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H13ClF3NO3S/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
InChIKeyFHSNWVDZIKJAND-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(trifluoromethyl)oxan-4-yl]benzenesulfonamide
CID 84584707
N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide
CID 65032817
N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide
CID 65032933
2,5-difluoro-N-[4-(trifluoromethyl)oxan-4-yl]benzenesulfonamide
CID 86770880
N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide
CID 106170164
N-[4-(aminomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
CID 106297868
2,4,6-trifluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298962
N-[4-(bromomethyl)oxan-4-yl]-2,5-difluorobenzenesulfonamide
CID 106301290
N-[4-(bromomethyl)oxan-4-yl]-2,4-difluorobenzenesulfonamide
CID 106301293
N-[4-(bromomethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide
CID 106301296
N-[4-(bromomethyl)oxan-4-yl]-3,4-difluorobenzenesulfonamide
CID 106301321
4-bromo-N-[4-(chloromethyl)oxan-4-yl]-2-fluorobenzenesulfonamide
CID 106301378

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide (CID 106301395) is N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is FHSNWVDZIKJAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3S/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-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide?
N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 343.75 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 106301395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).