methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate

C11H15NO4S — CID 175552480

IUPACmethyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@@H]1COCN1
InChIInChI=1S/C11H15NO4S/c1-8-3-4-11(17(13,14)15-2)9(5-8)10-6-16-7-12-10/h3-5,10,12H,6-7H2,1-2H3/t10-/m0/s1
InChIKeyOEFSNVLDWWECKC-JTQLQIEISA-N
MW257.31 g/mol
LogP0.95
Rot. Bonds3

About methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate

methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate (PubChem CID 175552480) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
PubChem CID175552480
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1[C@@H]1COCN1
InChIInChI=1S/C11H15NO4S/c1-8-3-4-11(17(13,14)15-2)9(5-8)10-6-16-7-12-10/h3-5,10,12H,6-7H2,1-2H3/t10-/m0/s1
InChIKeyOEFSNVLDWWECKC-JTQLQIEISA-N
XLogP0.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.95
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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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
CID 87407173
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
CID 118453613
methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
CID 175699339
(4R)-4-(4-methylphenyl)-1,3-oxazolidine
CID 175884904
methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
CID 118560250
4-(5-chloro-2-methoxyphenyl)-1,3-oxazolidine
CID 175424496
methyl 2-[7-(3-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 91117127
methyl 2-[7-(2,3-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 90736389
methyl 4-methyl-2-[7-(3-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-yl]benzenesulfonate
CID 91055829
methyl 2-[5-fluoro-7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-methylbenzenesulfonate
CID 87697177
methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
CID 118354888

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate?
The IUPAC name of methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate (CID 175552480) is methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate.
What is the SMILES notation for methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate?
The canonical SMILES for methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate is COS(=O)(=O)c1ccc(C)cc1[C@@H]1COCN1.
What is the InChIKey of methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate?
The InChIKey is OEFSNVLDWWECKC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8-3-4-11(17(13,14)15-2)9(5-8)10-6-16-7-12-10/h3-5,10,12H,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate?
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate has a molecular weight of 257.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate is sourced from PubChem (CID 175552480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).