[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

C23H29NO5S — CID 10982898

IUPAC[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCCCN1C(=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H29NO5S/c1-3-4-5-9-16-24-22(19-10-7-6-8-11-19)21(29-23(24)25)17-28-30(26,27)20-14-12-18(2)13-15-20/h6-8,10-15,21-22H,3-5,9,16-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyYTFRZLIXBSGHKP-FCHUYYIVSA-N
MW431.55 g/mol
LogP4.84
Rot. Bonds10

About [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate

[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10982898) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
PubChem CID10982898
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
SMILESCCCCCCN1C(=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H29NO5S/c1-3-4-5-9-16-24-22(19-10-7-6-8-11-19)21(29-23(24)25)17-28-30(26,27)20-14-12-18(2)13-15-20/h6-8,10-15,21-22H,3-5,9,16-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyYTFRZLIXBSGHKP-FCHUYYIVSA-N
XLogP4.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2S,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]methyl 4-methylbenzenesulfonate
CID 23247673
(5S)-1-hexyl-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 7388195
[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 101065289
[(2R,3S,4R,6S)-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 71614744
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
[(2R,3aS,4S,6R,7R,7aS)-7-hydroxy-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 4-methylbenzenesulfonate
CID 88909621
(4-oxo-2-phenyl-6,7-dihydro-5H-1-benzofuran-6-yl)methyl 4-methylbenzenesulfonate
CID 25131482
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate (CID 10982898) is [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is CCCCCCN1C(=O)O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1.
What is the InChIKey of [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YTFRZLIXBSGHKP-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-3-4-5-9-16-24-22(19-10-7-6-8-11-19)21(29-23(24)25)17-28-30(26,27)20-14-12-18(2)13-15-20/h6-8,10-15,21-22H,3-5,9,16-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 431.55 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10982898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).