[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate

C20H26O5S — CID 11783781

IUPAC[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](O)C[C@@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C20H26O5S/c1-16-8-10-20(11-9-16)26(22,23)25-13-12-19(21)14-17(2)24-15-18-6-4-3-5-7-18/h3-11,17,19,21H,12-15H2,1-2H3/t17-,19-/m1/s1
InChIKeyUREQFPUWIMCMDC-IEBWSBKVSA-N
MW378.49 g/mol
LogP3.45
Rot. Bonds10

About [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate

[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate (PubChem CID 11783781) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
PubChem CID11783781
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](O)C[C@@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C20H26O5S/c1-16-8-10-20(11-9-16)26(22,23)25-13-12-19(21)14-17(2)24-15-18-6-4-3-5-7-18/h3-11,17,19,21H,12-15H2,1-2H3/t17-,19-/m1/s1
InChIKeyUREQFPUWIMCMDC-IEBWSBKVSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate (CID 11783781) is [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](O)C[C@@H](C)OCc2ccccc2)cc1.
What is the InChIKey of [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate?
The InChIKey is UREQFPUWIMCMDC-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H26O5S/c1-16-8-10-20(11-9-16)26(22,23)25-13-12-19(21)14-17(2)24-15-18-6-4-3-5-7-18/h3-11,17,19,21H,12-15H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate?
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate has a molecular weight of 378.49 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11783781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).