methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

C14H19NO6S — CID 53384080

IUPACmethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO6S/c1-10-3-5-12(6-4-10)22(18,19)15-11(8-16)9-21-13(15)7-14(17)20-2/h3-6,11,13,16H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyTYPHCRNBPIAEJY-AAEUAGOBSA-N
MW329.37 g/mol
LogP0.27
Rot. Bonds5

About methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate

methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384080) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384080
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO6S/c1-10-3-5-12(6-4-10)22(18,19)15-11(8-16)9-21-13(15)7-14(17)20-2/h3-6,11,13,16H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyTYPHCRNBPIAEJY-AAEUAGOBSA-N
XLogP0.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53384080) is methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is COC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is TYPHCRNBPIAEJY-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10-3-5-12(6-4-10)22(18,19)15-11(8-16)9-21-13(15)7-14(17)20-2/h3-6,11,13,16H,7-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 329.37 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).