[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate

C18H20O5S — CID 10521683

IUPAC[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C18H20O5S/c1-14-7-9-16(10-8-14)24(19,20)22-13-18-17(23-18)12-21-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyBFDSNKKZNNGYAI-ROUUACIJSA-N
MW348.42 g/mol
LogP2.68
Rot. Bonds8

About [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10521683) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID10521683
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C18H20O5S/c1-14-7-9-16(10-8-14)24(19,20)22-13-18-17(23-18)12-21-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1
InChIKeyBFDSNKKZNNGYAI-ROUUACIJSA-N
XLogP2.68
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
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
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
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate (CID 10521683) is [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BFDSNKKZNNGYAI-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14-7-9-16(10-8-14)24(19,20)22-13-18-17(23-18)12-21-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(phenylmethoxymethyl)oxiran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10521683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).