[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate

C16H16O4S — CID 11109479

IUPAC[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c1-12-7-9-14(10-8-12)21(17,18)19-11-15-16(20-15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyVMDQLCMBJVXBFY-HZPDHXFCSA-N
MW304.37 g/mol
LogP2.84
Rot. Bonds5

About [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11109479) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11109479
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C16H16O4S/c1-12-7-9-14(10-8-12)21(17,18)19-11-15-16(20-15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyVMDQLCMBJVXBFY-HZPDHXFCSA-N
XLogP2.84
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Benzhydryl 4-methylbenzenesulfonate
CID 227987
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate)
CID 4371982
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365
1-Phenylpropan-2-yl 4-methylbenzene-1-sulfonate
CID 12568542

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 11109479) is [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VMDQLCMBJVXBFY-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12-7-9-14(10-8-12)21(17,18)19-11-15-16(20-15)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 304.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11109479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).