2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate

C19H24O5S — CID 165127866

IUPAC2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC[C@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C19H24O5S/c1-16-8-10-19(11-9-16)25(20,21)24-13-12-22-14-17(2)23-15-18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3/t17-/m0/s1
InChIKeyWRFQTOAVTRKEEE-KRWDZBQOSA-N
MW364.46 g/mol
LogP3.32
Rot. Bonds10

About 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate

2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 165127866) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
PubChem CID165127866
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC[C@H](C)OCc2ccccc2)cc1
InChIInChI=1S/C19H24O5S/c1-16-8-10-19(11-9-16)25(20,21)24-13-12-22-14-17(2)23-15-18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3/t17-/m0/s1
InChIKeyWRFQTOAVTRKEEE-KRWDZBQOSA-N
XLogP3.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
2-(2,2-dimethoxyethoxy)ethyl 4-methylbenzenesulfonate
CID 156866600
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148298
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
2-[2-[2-oxo-2-(phenylmethoxyamino)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 132558174
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
2-[2-[[3,5-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 10328359

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate (CID 165127866) is 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC[C@H](C)OCc2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is WRFQTOAVTRKEEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24O5S/c1-16-8-10-19(11-9-16)25(20,21)24-13-12-22-14-17(2)23-15-18-6-4-3-5-7-18/h3-11,17H,12-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate?
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 165127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).