[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C17H14ClF2NO5S — CID 59485605

IUPAC[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N(c2ccc(Cl)cc2)[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H14ClF2NO5S/c1-27(23,24)25-9-15-16(10-6-12(19)8-13(20)7-10)21(17(22)26-15)14-4-2-11(18)3-5-14/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
InChIKeyUMPMQHXYROSYOH-HOTGVXAUSA-N
MW417.82 g/mol
LogP3.66
Rot. Bonds5

About [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 59485605) has the molecular formula C17H14ClF2NO5S and a molecular weight of 417.82 g/mol. Its IUPAC name is [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID59485605
Molecular FormulaC17H14ClF2NO5S
Molecular Weight417.82 g/mol
Exact Mass417.02
IUPAC Name[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N(c2ccc(Cl)cc2)[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H14ClF2NO5S/c1-27(23,24)25-9-15-16(10-6-12(19)8-13(20)7-10)21(17(22)26-15)14-4-2-11(18)3-5-14/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
InChIKeyUMPMQHXYROSYOH-HOTGVXAUSA-N
XLogP3.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.66
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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Related Compounds

(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-[[5-(6-methyl-3-pyridinyl)tetrazol-2-yl]methyl]-1,3-oxazolidin-2-one;[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;2-methyl-5-(2H-tetrazol-5-yl)pyridine
CID 161376765
ethyl 2-[[(4S,5S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]tetrazole-5-carboxylate
CID 59485751
(4S,5S)-3-(4-chlorophenyl)-5-[[4-(ethylsulfonylmethyl)triazol-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 59486017
(4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3,5-difluorophenyl)-5-[5-(2-oxopyrrolidin-1-yl)pentyl]-1,3-oxazolidin-2-one
CID 158815890
(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24947444
(4S,5S)-3-(4-chlorophenyl)-5-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-4-(3-fluorophenyl)-1,3-oxazolidin-2-one
CID 59485929
(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-5-(oxan-2-yloxymethyl)-1,3-oxazolidin-2-one
CID 150152788
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
(4S,5R)-4-(3-fluorophenyl)-5-(oxan-2-yloxymethyl)-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24948569
[(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl N-cyclohexylcarbamate
CID 24946198

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 59485605) is [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1OC(=O)N(c2ccc(Cl)cc2)[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is UMPMQHXYROSYOH-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H14ClF2NO5S/c1-27(23,24)25-9-15-16(10-6-12(19)8-13(20)7-10)21(17(22)26-15)14-4-2-11(18)3-5-14/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 417.82 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 59485605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).