[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C11H10F2INO5S — CID 25133625

IUPAC[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2cc(F)c(I)c(F)c2)C(=O)O1
InChIInChI=1S/C11H10F2INO5S/c1-21(17,18)19-5-7-4-15(11(16)20-7)6-2-8(12)10(14)9(13)3-6/h2-3,7H,4-5H2,1H3/t7-/m1/s1
InChIKeyDFBIIEUFKAUVIS-SSDOTTSWSA-N
MW433.17 g/mol
LogP1.87
Rot. Bonds4

About [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 25133625) has the molecular formula C11H10F2INO5S and a molecular weight of 433.17 g/mol. Its IUPAC name is [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID25133625
Molecular FormulaC11H10F2INO5S
Molecular Weight433.17 g/mol
Exact Mass432.93
IUPAC Name[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2cc(F)c(I)c(F)c2)C(=O)O1
InChIInChI=1S/C11H10F2INO5S/c1-21(17,18)19-5-7-4-15(11(16)20-7)6-2-8(12)10(14)9(13)3-6/h2-3,7H,4-5H2,1H3/t7-/m1/s1
InChIKeyDFBIIEUFKAUVIS-SSDOTTSWSA-N
XLogP1.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90700530
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22625666
2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate
CID 87281379
[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 11661419
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
[(5R)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59754043
[3-[3-fluoro-4-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 18783918

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 25133625) is [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(c2cc(F)c(I)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is DFBIIEUFKAUVIS-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10F2INO5S/c1-21(17,18)19-5-7-4-15(11(16)20-7)6-2-8(12)10(14)9(13)3-6/h2-3,7H,4-5H2,1H3/t7-/m1/s1.
What are the key properties of [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 433.17 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 25133625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).