(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate

C14H19NO5S — CID 557631

IUPAC(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)C)C(=O)O2)cc1
InChIInChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3
InChIKeyVSBCXARDKFKTHY-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.93
Rot. Bonds5

About (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate

(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 557631) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID557631
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)C)C(=O)O2)cc1
InChIInChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3
InChIKeyVSBCXARDKFKTHY-UHFFFAOYSA-N
XLogP1.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
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-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (CID 557631) is (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C(C)C)C(=O)O2)cc1.
What is the InChIKey of (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is VSBCXARDKFKTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 557631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).