[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate

C22H28O6S — CID 10251580

IUPAC[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](COC2CCCCO2)OCc2ccccc2)cc1
InChIInChI=1S/C22H28O6S/c1-18-10-12-21(13-11-18)29(23,24)28-17-20(16-27-22-9-5-6-14-25-22)26-15-19-7-3-2-4-8-19/h2-4,7-8,10-13,20,22H,5-6,9,14-17H2,1H3/t20-,22?/m0/s1
InChIKeyZCMUGGVQDKNFRT-AIBWNMTMSA-N
MW420.53 g/mol
LogP3.83
Rot. Bonds10

About [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate

[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate (PubChem CID 10251580) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
PubChem CID10251580
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](COC2CCCCO2)OCc2ccccc2)cc1
InChIInChI=1S/C22H28O6S/c1-18-10-12-21(13-11-18)29(23,24)28-17-20(16-27-22-9-5-6-14-25-22)26-15-19-7-3-2-4-8-19/h2-4,7-8,10-13,20,22H,5-6,9,14-17H2,1H3/t20-,22?/m0/s1
InChIKeyZCMUGGVQDKNFRT-AIBWNMTMSA-N
XLogP3.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
[2-(4-methylphenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
CID 18003721
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-[(4-methylphenyl)methoxy]oxolane
CID 11745476
2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate (CID 10251580) is [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](COC2CCCCO2)OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
The InChIKey is ZCMUGGVQDKNFRT-AIBWNMTMSA-N. The full InChI is InChI=1S/C22H28O6S/c1-18-10-12-21(13-11-18)29(23,24)28-17-20(16-27-22-9-5-6-14-25-22)26-15-19-7-3-2-4-8-19/h2-4,7-8,10-13,20,22H,5-6,9,14-17H2,1H3/t20-,22?/m0/s1.
What are the key properties of [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate?
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate has a molecular weight of 420.53 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10251580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).