[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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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).