[(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate

C20H26O5S — CID 44542412

IUPAC[(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@@H](O)CCOCc2ccccc2)cc1
InChIInChI=1S/C20H26O5S/c1-16-8-10-19(11-9-16)26(22,23)25-14-17(2)20(21)12-13-24-15-18-6-4-3-5-7-18/h3-11,17,20-21H,12-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyJYHQOLYETTZKOK-PXNSSMCTSA-N
MW378.49 g/mol
LogP3.30
Rot. Bonds10

About [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate

[(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate (PubChem CID 44542412) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate
PubChem CID44542412
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@@H](O)CCOCc2ccccc2)cc1
InChIInChI=1S/C20H26O5S/c1-16-8-10-19(11-9-16)26(22,23)25-14-17(2)20(21)12-13-24-15-18-6-4-3-5-7-18/h3-11,17,20-21H,12-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyJYHQOLYETTZKOK-PXNSSMCTSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
(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
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
OTs-C6-OBn
CID 15525438
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate (CID 44542412) is [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@@H](O)CCOCc2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
The InChIKey is JYHQOLYETTZKOK-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H26O5S/c1-16-8-10-19(11-9-16)26(22,23)25-14-17(2)20(21)12-13-24-15-18-6-4-3-5-7-18/h3-11,17,20-21H,12-15H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate?
[(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate has a molecular weight of 378.49 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-2-methyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 44542412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).