N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide

C14H17F3N2O4S — CID 131744002

IUPACN'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(/C(N)=N\O)C1
InChIInChI=1S/C14H17F3N2O4S/c1-13(5-6-23-11(8-13)12(18)19-20)24(21,22)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11,20H,5-6,8H2,1H3,(H2,18,19)
InChIKeySMERAVNOLOFBFO-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.16
Rot. Bonds3

About N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide

N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide (PubChem CID 131744002) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
PubChem CID131744002
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC NameN'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(/C(N)=N\O)C1
InChIInChI=1S/C14H17F3N2O4S/c1-13(5-6-23-11(8-13)12(18)19-20)24(21,22)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11,20H,5-6,8H2,1H3,(H2,18,19)
InChIKeySMERAVNOLOFBFO-UHFFFAOYSA-N
XLogP2.16
TPSA101.98 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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide (CID 131744002) is N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(/C(N)=N\O)C1.
What is the InChIKey of N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
The InChIKey is SMERAVNOLOFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-13(5-6-23-11(8-13)12(18)19-20)24(21,22)10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11,20H,5-6,8H2,1H3,(H2,18,19).
What are the key properties of N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide?
N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide has a molecular weight of 366.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboximidamide is sourced from PubChem (CID 131744002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).