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

C18H19NO4S — CID 10497713

IUPAC2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2COC(c3ccccc3)=N2)cc1
InChIInChI=1S/C18H19NO4S/c1-14-7-9-17(10-8-14)24(20,21)23-12-11-16-13-22-18(19-16)15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-/m0/s1
InChIKeyHHMTZYPVGRXSQG-INIZCTEOSA-N
MW345.42 g/mol
LogP2.94
Rot. Bonds6

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

2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 10497713) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID10497713
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2COC(c3ccccc3)=N2)cc1
InChIInChI=1S/C18H19NO4S/c1-14-7-9-17(10-8-14)24(20,21)23-12-11-16-13-22-18(19-16)15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-/m0/s1
InChIKeyHHMTZYPVGRXSQG-INIZCTEOSA-N
XLogP2.94
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.94
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-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (CID 10497713) is 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@H]2COC(c3ccccc3)=N2)cc1.
What is the InChIKey of 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is HHMTZYPVGRXSQG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-7-9-17(10-8-14)24(20,21)23-12-11-16-13-22-18(19-16)15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 345.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10497713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).