4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C13H15F4NO6S2 — CID 67126545

IUPAC4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC2(F)CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO6S2/c14-12(3-5-23-6-4-12)8-24-10-2-1-9(26(18,21)22)7-11(10)25(19,20)13(15,16)17/h1-2,7H,3-6,8H2,(H2,18,21,22)
InChIKeyPZPAPDMYGWHINE-UHFFFAOYSA-N
MW421.39 g/mol
LogP1.52
Rot. Bonds5

About 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 67126545) has the molecular formula C13H15F4NO6S2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID67126545
Molecular FormulaC13H15F4NO6S2
Molecular Weight421.39 g/mol
Exact Mass421.03
IUPAC Name4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCC2(F)CCOCC2)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO6S2/c14-12(3-5-23-6-4-12)8-24-10-2-1-9(26(18,21)22)7-11(10)25(19,20)13(15,16)17/h1-2,7H,3-6,8H2,(H2,18,21,22)
InChIKeyPZPAPDMYGWHINE-UHFFFAOYSA-N
XLogP1.52
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 67126545) is 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(OCC2(F)CCOCC2)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is PZPAPDMYGWHINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO6S2/c14-12(3-5-23-6-4-12)8-24-10-2-1-9(26(18,21)22)7-11(10)25(19,20)13(15,16)17/h1-2,7H,3-6,8H2,(H2,18,21,22).
What are the key properties of 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 421.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorooxan-4-yl)methoxy]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 67126545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).