(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

C16H23NO3S — CID 134907433

IUPAC(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-5-6-7-15-16(17-12-20-15)21(18,19)14-10-8-13(2)9-11-14/h8-12,15-16H,3-7H2,1-2H3/t15-,16-/m0/s1
InChIKeyRFDNTIOSCMQUHV-HOTGVXAUSA-N
MW309.43 g/mol
LogP3.49
Rot. Bonds7

About (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 134907433) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID134907433
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-4-5-6-7-15-16(17-12-20-15)21(18,19)14-10-8-13(2)9-11-14/h8-12,15-16H,3-7H2,1-2H3/t15-,16-/m0/s1
InChIKeyRFDNTIOSCMQUHV-HOTGVXAUSA-N
XLogP3.49
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 134907433) is (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is CCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is RFDNTIOSCMQUHV-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-5-6-7-15-16(17-12-20-15)21(18,19)14-10-8-13(2)9-11-14/h8-12,15-16H,3-7H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 309.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).