benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate

C11H10F3NO5S — CID 168729688

IUPACbenzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate
SMILES[2H]C1([2H])OS(=O)(=O)N(C(=O)OCc2ccccc2)[C@]1([2H])C(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)9-7-20-21(17,18)15(9)10(16)19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1/i7D2,9D
InChIKeyQSTFTPQRIHBWDM-SDDKNXHESA-N
MW328.28 g/mol
LogP1.83
Rot. Bonds2

About benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate

benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate (PubChem CID 168729688) has the molecular formula C11H10F3NO5S and a molecular weight of 328.28 g/mol. Its IUPAC name is benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate
PubChem CID168729688
Molecular FormulaC11H10F3NO5S
Molecular Weight328.28 g/mol
Exact Mass328.04
IUPAC Namebenzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate
SMILES[2H]C1([2H])OS(=O)(=O)N(C(=O)OCc2ccccc2)[C@]1([2H])C(F)(F)F
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)9-7-20-21(17,18)15(9)10(16)19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1/i7D2,9D
InChIKeyQSTFTPQRIHBWDM-SDDKNXHESA-N
XLogP1.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate (CID 168729688) is benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate is [2H]C1([2H])OS(=O)(=O)N(C(=O)OCc2ccccc2)[C@]1([2H])C(F)(F)F.
What is the InChIKey of benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate?
The InChIKey is QSTFTPQRIHBWDM-SDDKNXHESA-N. The full InChI is InChI=1S/C11H10F3NO5S/c12-11(13,14)9-7-20-21(17,18)15(9)10(16)19-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/t9-/m0/s1/i7D2,9D.
What are the key properties of benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate?
benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4,5,5-trideuterio-2,2-dioxo-4-(trifluoromethyl)oxathiazolidine-3-carboxylate is sourced from PubChem (CID 168729688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).