[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C10H9F3NO5S2- — CID 164777615

IUPAC[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC1(c2ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc2)CO1
InChIInChI=1S/C10H9F3NO5S2/c1-9(6-19-9)7-2-4-8(5-3-7)20(15,16)14-21(17,18)10(11,12)13/h2-5H,6H2,1H3/q-1
InChIKeyHKTWVCBOSHIYHG-UHFFFAOYSA-N
MW344.31 g/mol
LogP1.84
Rot. Bonds4

About [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 164777615) has the molecular formula C10H9F3NO5S2- and a molecular weight of 344.31 g/mol. Its IUPAC name is [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID164777615
Molecular FormulaC10H9F3NO5S2-
Molecular Weight344.31 g/mol
Exact Mass343.99
IUPAC Name[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC1(c2ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc2)CO1
InChIInChI=1S/C10H9F3NO5S2/c1-9(6-19-9)7-2-4-8(5-3-7)20(15,16)14-21(17,18)10(11,12)13/h2-5H,6H2,1H3/q-1
InChIKeyHKTWVCBOSHIYHG-UHFFFAOYSA-N
XLogP1.84
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbanylium;(4-propan-2-ylphenyl)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 158994806
[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 102155742
2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane
CID 146305548
(4-ethenylphenyl)sulfonyl-(1,1,2-trifluoroethylsulfonyl)azanide;fluoromethane;methane
CID 157393188
[4-(1-propoxypropan-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 155765022
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
(2R,5R)-2,5-dimethyl-2,5-diphenyl-1,4-dioxane
CID 1203325
2-(4-methylsulfonylphenyl)oxiran-2-ol
CID 139947405
2-(4-isocyanophenyl)-2-methyloxirane
CID 123674399
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
CID 139203165
[4-[4-(2-methoxyethoxycarbonyl)hexan-2-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 155602041
tris(bis(trifluoromethylsulfonyl)azanide);ruthenium(3+)
CID 158320833

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 164777615) is [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is CC1(c2ccc(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc2)CO1.
What is the InChIKey of [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is HKTWVCBOSHIYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3NO5S2/c1-9(6-19-9)7-2-4-8(5-3-7)20(15,16)14-21(17,18)10(11,12)13/h2-5H,6H2,1H3/q-1.
What are the key properties of [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 344.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyloxiran-2-yl)phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 164777615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).