(2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate

C17H20O5S — CID 4669333

IUPAC(2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)COCc2ccccc2)cc1
InChIInChI=1S/C17H20O5S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3
InChIKeyHBMUWOSOGHUWSS-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.28
Rot. Bonds8

About (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate

(2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate (PubChem CID 4669333) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
PubChem CID4669333
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name(2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)COCc2ccccc2)cc1
InChIInChI=1S/C17H20O5S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3
InChIKeyHBMUWOSOGHUWSS-UHFFFAOYSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.28
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

4-(2-Hydroxy-3-phenylmethoxypropyl)selanylbenzenesulfonamide
CID 145949974
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate), (1R)-
CID 1726483
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
Toluene-4-sulfonic acid 4-benzyloxy-butyl ester
CID 3448994
1-methylsulfonyl-4-[(1R,2S)-1,2,3-trimethoxypropyl]benzene
CID 56659316
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
1,2-Ethanediol, 1-phenyl-, 2-(4-methylbenzenesulfonate)
CID 4371982
(r)-1-(4-Fluorophenyl)-2-(p-tolylsulfonyloxy)ethanol
CID 87403006
[(2R,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87811172

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate (CID 4669333) is (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)COCc2ccccc2)cc1.
What is the InChIKey of (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
The InChIKey is HBMUWOSOGHUWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c1-14-7-9-17(10-8-14)23(19,20)22-13-16(18)12-21-11-15-5-3-2-4-6-15/h2-10,16,18H,11-13H2,1H3.
What are the key properties of (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate?
(2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate has a molecular weight of 336.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenylmethoxypropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4669333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).