[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate

C18H19NO4S — CID 101363103

IUPAC[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCC1=N[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C18H19NO4S/c1-13-8-10-16(11-9-13)24(20,21)22-12-17-18(23-14(2)19-17)15-6-4-3-5-7-15/h3-11,17-18H,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyOZXFODQRMNSTFU-ROUUACIJSA-N
MW345.42 g/mol
LogP3.26
Rot. Bonds5

About [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate

[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 101363103) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID101363103
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCC1=N[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C18H19NO4S/c1-13-8-10-16(11-9-13)24(20,21)22-12-17-18(23-14(2)19-17)15-6-4-3-5-7-15/h3-11,17-18H,12H2,1-2H3/t17-,18-/m0/s1
InChIKeyOZXFODQRMNSTFU-ROUUACIJSA-N
XLogP3.26
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 10497713
(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 12117577
(4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 24809136
(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 58722420
(2s,4r,5s)-4-Methyl-5-phenyl-3-(4-methyl phenyl-sulfonyl)-[1,2,3]-oxathiazolidine-2-oxide
CID 69240394
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyl-oxazole-d3
CID 9862454
(4S,5R)-4-(Fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2-phenyloxazole
CID 11088910
[2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 15334507
[5-(4-Methylsulfonylphenyl)-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 23374801
2-Benzyl-4-(fluoromethyl)-5-(4-methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 23374804
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethyl)-4,5-dihydro-1,3-oxazole
CID 57102553
(4S,5R)-2-ethenyl-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 57128168

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate (CID 101363103) is [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is CC1=N[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)O1.
What is the InChIKey of [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is OZXFODQRMNSTFU-ROUUACIJSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-8-10-16(11-9-13)24(20,21)22-12-17-18(23-14(2)19-17)15-6-4-3-5-7-15/h3-11,17-18H,12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 345.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101363103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).