N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide

C9H14F3NO6S — CID 86750394

IUPACN-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1OC(O)C[C@H](NC(=O)C(F)(F)F)[C@@]1(O)S(C)(=O)=O
InChIInChI=1S/C9H14F3NO6S/c1-4-8(16,20(2,17)18)5(3-6(14)19-4)13-7(15)9(10,11)12/h4-6,14,16H,3H2,1-2H3,(H,13,15)/t4-,5-,6?,8-/m0/s1
InChIKeyCBKCSHQKAKOWPM-VYIVRZLYSA-N
MW321.27 g/mol
LogP-1.11
Rot. Bonds2

About N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide

N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86750394) has the molecular formula C9H14F3NO6S and a molecular weight of 321.27 g/mol. Its IUPAC name is N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86750394
Molecular FormulaC9H14F3NO6S
Molecular Weight321.27 g/mol
Exact Mass321.05
IUPAC NameN-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide
SMILESC[C@@H]1OC(O)C[C@H](NC(=O)C(F)(F)F)[C@@]1(O)S(C)(=O)=O
InChIInChI=1S/C9H14F3NO6S/c1-4-8(16,20(2,17)18)5(3-6(14)19-4)13-7(15)9(10,11)12/h4-6,14,16H,3H2,1-2H3,(H,13,15)/t4-,5-,6?,8-/m0/s1
InChIKeyCBKCSHQKAKOWPM-VYIVRZLYSA-N
XLogP-1.11
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide (CID 86750394) is N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide is C[C@@H]1OC(O)C[C@H](NC(=O)C(F)(F)F)[C@@]1(O)S(C)(=O)=O.
What is the InChIKey of N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CBKCSHQKAKOWPM-VYIVRZLYSA-N. The full InChI is InChI=1S/C9H14F3NO6S/c1-4-8(16,20(2,17)18)5(3-6(14)19-4)13-7(15)9(10,11)12/h4-6,14,16H,3H2,1-2H3,(H,13,15)/t4-,5-,6?,8-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 321.27 g/mol, XLogP of -1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-3,6-dihydroxy-2-methyl-3-methylsulfonyloxan-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86750394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).