4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

C14H17F3N2O4S — CID 118434353

IUPAC4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NN)C1
InChIInChI=1S/C14H17F3N2O4S/c1-13(5-6-23-11(8-13)12(20)19-18)24(21,22)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8,18H2,1H3,(H,19,20)
InChIKeyITFVHUDCTWYROV-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.41
Rot. Bonds3

About 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 118434353) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID118434353
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NN)C1
InChIInChI=1S/C14H17F3N2O4S/c1-13(5-6-23-11(8-13)12(20)19-18)24(21,22)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8,18H2,1H3,(H,19,20)
InChIKeyITFVHUDCTWYROV-UHFFFAOYSA-N
XLogP1.41
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 118434353) is 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NN)C1.
What is the InChIKey of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is ITFVHUDCTWYROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-13(5-6-23-11(8-13)12(20)19-18)24(21,22)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11H,5-6,8,18H2,1H3,(H,19,20).
What are the key properties of 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 366.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 118434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).