2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate

C13H17NO6S — CID 87886925

IUPAC2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate
SMILESCc1ccc(O)cc1S(=O)(=O)OCCN1C[C@H](C)OC1=O
InChIInChI=1S/C13H17NO6S/c1-9-3-4-11(15)7-12(9)21(17,18)19-6-5-14-8-10(2)20-13(14)16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyUXJNNLIKCKEYQQ-JTQLQIEISA-N
MW315.35 g/mol
LogP1.25
Rot. Bonds5

About 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate

2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate (PubChem CID 87886925) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate
PubChem CID87886925
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate
SMILESCc1ccc(O)cc1S(=O)(=O)OCCN1C[C@H](C)OC1=O
InChIInChI=1S/C13H17NO6S/c1-9-3-4-11(15)7-12(9)21(17,18)19-6-5-14-8-10(2)20-13(14)16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1
InChIKeyUXJNNLIKCKEYQQ-JTQLQIEISA-N
XLogP1.25
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate with MolForge

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Related Compounds

5-hydroxy-N,N-bis(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 68834194
2-(5-Hydroxy-2-methylphenyl)sulfonyloxyethyl-trimethylazanium
CID 87136376
5-Hydroxy-2-methylbenzenesulfonate;tetraethylazanium
CID 87657580
4-[Methyl(phenylmethoxycarbonyl)amino]butyl 5-hydroxy-2-methylbenzenesulfonate
CID 88122835
5-Hydroxy-2-methylbenzenesulfonate;methyl-bis(oxiran-2-ylmethyl)-propylazanium
CID 88358456
Bis(2-hydroxyethyl)-methyl-octylazanium;5-hydroxy-2-methylbenzenesulfonate
CID 88425777
5-Hydroxy-2-methylbenzenesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 88520246
4-Hydroxybutyl(trimethyl)azanium;5-hydroxy-2-methylbenzenesulfonate
CID 88621476
[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl 3-hydroxybenzenesulfonate
CID 163999292
N,N-diethylethanamine;5-hydroxy-2-methylbenzenesulfonic acid
CID 173097339

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate?
The IUPAC name of 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate (CID 87886925) is 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate.
What is the SMILES notation for 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate?
The canonical SMILES for 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate is Cc1ccc(O)cc1S(=O)(=O)OCCN1C[C@H](C)OC1=O.
What is the InChIKey of 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate?
The InChIKey is UXJNNLIKCKEYQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO6S/c1-9-3-4-11(15)7-12(9)21(17,18)19-6-5-14-8-10(2)20-13(14)16/h3-4,7,10,15H,5-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate?
2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate has a molecular weight of 315.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-methyl-2-oxo-1,3-oxazolidin-3-yl]ethyl 5-hydroxy-2-methylbenzenesulfonate is sourced from PubChem (CID 87886925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).