2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate

C17H28O6S — CID 151732579

IUPAC2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCCCCOCc1ccccc1
InChIInChI=1S/C17H28O6S/c1-24(18,19)23-15-14-21-13-12-20-10-6-3-7-11-22-16-17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3
InChIKeyRKVZWTNODSEVRM-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.38
Rot. Bonds15

About 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate

2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate (PubChem CID 151732579) has the molecular formula C17H28O6S and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
PubChem CID151732579
Molecular FormulaC17H28O6S
Molecular Weight360.47 g/mol
Exact Mass360.16
IUPAC Name2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCCCCOCc1ccccc1
InChIInChI=1S/C17H28O6S/c1-24(18,19)23-15-14-21-13-12-20-10-6-3-7-11-22-16-17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3
InChIKeyRKVZWTNODSEVRM-UHFFFAOYSA-N
XLogP2.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
CID 135042335
2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118048156
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
2-(pyridin-4-ylmethoxy)ethyl methanesulfonate
CID 89158313
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate (CID 151732579) is 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCCCCOCc1ccccc1.
What is the InChIKey of 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate?
The InChIKey is RKVZWTNODSEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6S/c1-24(18,19)23-15-14-21-13-12-20-10-6-3-7-11-22-16-17-8-4-2-5-9-17/h2,4-5,8-9H,3,6-7,10-16H2,1H3.
What are the key properties of 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate?
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate has a molecular weight of 360.47 g/mol, XLogP of 2.38, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 151732579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).