4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide

C10H10F3NO3S — CID 91844935

IUPAC4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide
SMILESO=S1(=O)NC(c2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-17-18(15,16)14-9/h1-4,9,14H,5-6H2
InChIKeyCOMINPQMYAYFAV-UHFFFAOYSA-N
MW281.25 g/mol
LogP2.00
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide

4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide (PubChem CID 91844935) has the molecular formula C10H10F3NO3S and a molecular weight of 281.25 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide
PubChem CID91844935
Molecular FormulaC10H10F3NO3S
Molecular Weight281.25 g/mol
Exact Mass281.03
IUPAC Name4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide
SMILESO=S1(=O)NC(c2ccc(C(F)(F)F)cc2)CCO1
InChIInChI=1S/C10H10F3NO3S/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-17-18(15,16)14-9/h1-4,9,14H,5-6H2
InChIKeyCOMINPQMYAYFAV-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6R)-4-phenyl-6-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide
CID 24761694
6-Methyl-4-phenyloxathiazinane 2,2-dioxide
CID 24761743
4-(2-Phenylcyclopropyl)oxathiazinane 2,2-dioxide
CID 24761745
4-Phenyl-1,2,3-oxathiazinane 2,2-dioxide
CID 11378883
5-Benzyl-4-prop-2-enyloxathiazinane 2,2-dioxide
CID 24761710
6-(Cyclohexylmethyl)-4-phenyloxathiazinane 2,2-dioxide
CID 24761758
6-(2-Phenylethyl)-4-propyloxathiazinane 2,2-dioxide
CID 24762016
2,2,2-Trichloroethyl (1-(4-(trifluoromethyl)phenyl)ethyl)sulfamate
CID 132273998
(4S)-4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide
CID 102589754
(S)-4-(4-trifluoromethylphenyl)-1,2,3-oxathiazolidine 2,2-dioxide
CID 164511100
(4S)-4-phenyloxathiazinane 2,2-dioxide
CID 45101752
trans-5-Methyl-4-phenyl-1,2,3-oxathiazinane 2,2-dioxide
CID 91862961

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide (CID 91844935) is 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide is O=S1(=O)NC(c2ccc(C(F)(F)F)cc2)CCO1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide?
The InChIKey is COMINPQMYAYFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3S/c11-10(12,13)8-3-1-7(2-4-8)9-5-6-17-18(15,16)14-9/h1-4,9,14H,5-6H2.
What are the key properties of 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide?
4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide has a molecular weight of 281.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]oxathiazinane 2,2-dioxide is sourced from PubChem (CID 91844935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).