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

C15H21NO6S — CID 53384081

IUPACethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO6S/c1-3-21-15(18)8-14-16(12(9-17)10-22-14)23(19,20)13-6-4-11(2)5-7-13/h4-7,12,14,17H,3,8-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyLGMOBDILSUYIML-JSGCOSHPSA-N
MW343.40 g/mol
LogP0.66
Rot. Bonds6

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

ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (PubChem CID 53384081) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
PubChem CID53384081
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Nameethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H21NO6S/c1-3-21-15(18)8-14-16(12(9-17)10-22-14)23(19,20)13-6-4-11(2)5-7-13/h4-7,12,14,17H,3,8-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyLGMOBDILSUYIML-JSGCOSHPSA-N
XLogP0.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate (CID 53384081) is ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is CCOC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
The InChIKey is LGMOBDILSUYIML-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-3-21-15(18)8-14-16(12(9-17)10-22-14)23(19,20)13-6-4-11(2)5-7-13/h4-7,12,14,17H,3,8-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate?
ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate has a molecular weight of 343.40 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate is sourced from PubChem (CID 53384081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).