3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide

C10H10F3NO6S2 — CID 164777418

IUPAC3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)c1cccc(OCC2CO2)c1
InChIInChI=1S/C10H10F3NO6S2/c11-10(12,13)22(17,18)14-21(15,16)9-3-1-2-7(4-9)19-5-8-6-20-8/h1-4,8,14H,5-6H2
InChIKeyIGQHUXGNYYKLKL-UHFFFAOYSA-N
MW361.32 g/mol
LogP0.59
Rot. Bonds6

About 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide

3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 164777418) has the molecular formula C10H10F3NO6S2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID164777418
Molecular FormulaC10H10F3NO6S2
Molecular Weight361.32 g/mol
Exact Mass360.99
IUPAC Name3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)c1cccc(OCC2CO2)c1
InChIInChI=1S/C10H10F3NO6S2/c11-10(12,13)22(17,18)14-21(15,16)9-3-1-2-7(4-9)19-5-8-6-20-8/h1-4,8,14H,5-6H2
InChIKeyIGQHUXGNYYKLKL-UHFFFAOYSA-N
XLogP0.59
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
CID 164777735
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
1-[2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]ethyl]-3-(trifluoromethylsulfonyl)urea
CID 146374465
2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid
CID 165041116
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
2-[[3-[1,3,3-tris[3-(oxiran-2-ylmethoxy)phenyl]propyl]phenoxy]methyl]oxirane
CID 59217386
methyl 4-[[(2S)-oxiran-2-yl]methoxy]-2-(trifluoromethyl)benzoate
CID 118002356
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3-benzhydrylphenoxy)methyl]oxirane
CID 123717672
2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide (CID 164777418) is 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)F)c1cccc(OCC2CO2)c1.
What is the InChIKey of 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is IGQHUXGNYYKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO6S2/c11-10(12,13)22(17,18)14-21(15,16)9-3-1-2-7(4-9)19-5-8-6-20-8/h1-4,8,14H,5-6H2.
What are the key properties of 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 361.32 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 164777418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).