(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate

C21H27NO4S — CID 12583733

IUPAC(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(c3ccccc3)O2)cc1
InChIInChI=1S/C21H27NO4S/c1-16-10-12-19(13-11-16)27(23,24)25-15-18-14-22(21(2,3)4)20(26-18)17-8-6-5-7-9-17/h5-13,18,20H,14-15H2,1-4H3
InChIKeyJZHHWMMYNFVAAO-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.90
Rot. Bonds5

About (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate

(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (PubChem CID 12583733) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
PubChem CID12583733
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(c3ccccc3)O2)cc1
InChIInChI=1S/C21H27NO4S/c1-16-10-12-19(13-11-16)27(23,24)25-15-18-14-22(21(2,3)4)20(26-18)17-8-6-5-7-9-17/h5-13,18,20H,14-15H2,1-4H3
InChIKeyJZHHWMMYNFVAAO-UHFFFAOYSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.90
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

tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
(3-tert-butyl-1,3-oxazolidin-5-yl)methyl benzenesulfonate;hydrochloride
CID 21407808
[(5S)-3-tert-butyl-1,3-oxazolidin-5-yl]methyl benzenesulfonate;hydrochloride
CID 88827517
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(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
[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122000
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate (CID 12583733) is (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CN(C(C)(C)C)C(c3ccccc3)O2)cc1.
What is the InChIKey of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JZHHWMMYNFVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-16-10-12-19(13-11-16)27(23,24)25-15-18-14-22(21(2,3)4)20(26-18)17-8-6-5-7-9-17/h5-13,18,20H,14-15H2,1-4H3.
What are the key properties of (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate?
(3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 389.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2-phenyl-1,3-oxazolidin-5-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12583733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).