benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate

C32H38F9NO13S3 — CID 160846901

IUPACbenzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC[C@H](O)C(=O)OCc1ccccc1.C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.Cc1cccc(C)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[2H]CC
InChIInChI=1S/C11H11F3O5S.C10H12O3.C7H9N.C2F6O5S2.C2H6/c1-8(19-20(16,17)11(12,13)14)10(15)18-7-9-5-3-2-4-6-9;1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-4-3-5-7(2)8-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2/h2-6,8H,7H2,1H3;2-6,8,11H,7H2,1H3;3-5H,1-2H3;;1-2H3/t2*8-;;;/m00.../s1/i;;;;1D
InChIKeySITHURRRSVVAIS-MLMMWQLISA-N
MW912.84 g/mol
LogP6.52
Rot. Bonds10

About benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate

benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 160846901) has the molecular formula C32H38F9NO13S3 and a molecular weight of 912.84 g/mol. Its IUPAC name is benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID160846901
Molecular FormulaC32H38F9NO13S3
Molecular Weight912.84 g/mol
Exact Mass912.14
IUPAC Namebenzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC[C@H](O)C(=O)OCc1ccccc1.C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.Cc1cccc(C)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[2H]CC
InChIInChI=1S/C11H11F3O5S.C10H12O3.C7H9N.C2F6O5S2.C2H6/c1-8(19-20(16,17)11(12,13)14)10(15)18-7-9-5-3-2-4-6-9;1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-4-3-5-7(2)8-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2/h2-6,8H,7H2,1H3;2-6,8,11H,7H2,1H3;3-5H,1-2H3;;1-2H3/t2*8-;;;/m00.../s1/i;;;;1D
InChIKeySITHURRRSVVAIS-MLMMWQLISA-N
XLogP6.52
TPSA206.60 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.84
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 160846901) is benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate is C[C@H](O)C(=O)OCc1ccccc1.C[C@H](OS(=O)(=O)C(F)(F)F)C(=O)OCc1ccccc1.Cc1cccc(C)n1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[2H]CC.
What is the InChIKey of benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is SITHURRRSVVAIS-MLMMWQLISA-N. The full InChI is InChI=1S/C11H11F3O5S.C10H12O3.C7H9N.C2F6O5S2.C2H6/c1-8(19-20(16,17)11(12,13)14)10(15)18-7-9-5-3-2-4-6-9;1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-4-3-5-7(2)8-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2/h2-6,8H,7H2,1H3;2-6,8,11H,7H2,1H3;3-5H,1-2H3;;1-2H3/t2*8-;;;/m00.../s1/i;;;;1D.
What are the key properties of benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate?
benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 912.84 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-hydroxypropanoate;benzyl (2S)-2-(trifluoromethylsulfonyloxy)propanoate;deuterioethane;2,6-dimethylpyridine;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 160846901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).