(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine

C19H22BNO3S — CID 10926316

IUPAC(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine
SMILESC=CCB1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22BNO3S/c1-4-14-20-21(25(22,23)18-12-10-15(2)11-13-18)16(3)19(24-20)17-8-6-5-7-9-17/h4-13,16,19H,1,14H2,2-3H3/t16-,19-/m0/s1
InChIKeyOAYKJLBJKCLSBX-LPHOPBHVSA-N
MW355.27 g/mol
LogP3.82
Rot. Bonds5

About (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine

(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine (PubChem CID 10926316) has the molecular formula C19H22BNO3S and a molecular weight of 355.27 g/mol. Its IUPAC name is (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine
PubChem CID10926316
Molecular FormulaC19H22BNO3S
Molecular Weight355.27 g/mol
Exact Mass355.14
IUPAC Name(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine
SMILESC=CCB1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22BNO3S/c1-4-14-20-21(25(22,23)18-12-10-15(2)11-13-18)16(3)19(24-20)17-8-6-5-7-9-17/h4-13,16,19H,1,14H2,2-3H3/t16-,19-/m0/s1
InChIKeyOAYKJLBJKCLSBX-LPHOPBHVSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine?
The IUPAC name of (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine (CID 10926316) is (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine.
What is the SMILES notation for (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine?
The canonical SMILES for (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine is C=CCB1O[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine?
The InChIKey is OAYKJLBJKCLSBX-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H22BNO3S/c1-4-14-20-21(25(22,23)18-12-10-15(2)11-13-18)16(3)19(24-20)17-8-6-5-7-9-17/h4-13,16,19H,1,14H2,2-3H3/t16-,19-/m0/s1.
What are the key properties of (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine?
(4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine has a molecular weight of 355.27 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-2-prop-2-enyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 10926316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).