2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate

C12H15NO5S — CID 10731847

IUPAC2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2COC(=O)N2)cc1
InChIInChI=1S/C12H15NO5S/c1-9-2-4-11(5-3-9)19(15,16)18-7-6-10-8-17-12(14)13-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyCZSNZWOFQTYEIG-JTQLQIEISA-N
MW285.32 g/mol
LogP1.20
Rot. Bonds5

About 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate

2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 10731847) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID10731847
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2COC(=O)N2)cc1
InChIInChI=1S/C12H15NO5S/c1-9-2-4-11(5-3-9)19(15,16)18-7-6-10-8-17-12(14)13-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyCZSNZWOFQTYEIG-JTQLQIEISA-N
XLogP1.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate (CID 10731847) is 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@H]2COC(=O)N2)cc1.
What is the InChIKey of 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is CZSNZWOFQTYEIG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO5S/c1-9-2-4-11(5-3-9)19(15,16)18-7-6-10-8-17-12(14)13-10/h2-5,10H,6-8H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate?
2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 285.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10731847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).