(2-oxo-6-phenylmethoxyhexyl) methanesulfonate

C14H20O5S — CID 135042335

IUPAC(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
SMILESCS(=O)(=O)OCC(=O)CCCCOCc1ccccc1
InChIInChI=1S/C14H20O5S/c1-20(16,17)19-12-14(15)9-5-6-10-18-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyMOSIGAHNGBFXSK-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.92
Rot. Bonds10

About (2-oxo-6-phenylmethoxyhexyl) methanesulfonate

(2-oxo-6-phenylmethoxyhexyl) methanesulfonate (PubChem CID 135042335) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2-oxo-6-phenylmethoxyhexyl) methanesulfonate.

Molecular Properties

Compound Name(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
PubChem CID135042335
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name(2-oxo-6-phenylmethoxyhexyl) methanesulfonate
SMILESCS(=O)(=O)OCC(=O)CCCCOCc1ccccc1
InChIInChI=1S/C14H20O5S/c1-20(16,17)19-12-14(15)9-5-6-10-18-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3
InChIKeyMOSIGAHNGBFXSK-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.92
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-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
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
1-(benzenesulfonyl)-6-phenylmethoxyhexan-2-one
CID 11847395
CID 162408716
CID 162408716
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802
methyl 8-phenylmethoxyoctanoate
CID 562206
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
1-(methylamino)-6-phenylmethoxyhexan-3-one
CID 130588813
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703

Frequently Asked Questions

What is the IUPAC name of (2-oxo-6-phenylmethoxyhexyl) methanesulfonate?
The IUPAC name of (2-oxo-6-phenylmethoxyhexyl) methanesulfonate (CID 135042335) is (2-oxo-6-phenylmethoxyhexyl) methanesulfonate.
What is the SMILES notation for (2-oxo-6-phenylmethoxyhexyl) methanesulfonate?
The canonical SMILES for (2-oxo-6-phenylmethoxyhexyl) methanesulfonate is CS(=O)(=O)OCC(=O)CCCCOCc1ccccc1.
What is the InChIKey of (2-oxo-6-phenylmethoxyhexyl) methanesulfonate?
The InChIKey is MOSIGAHNGBFXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-20(16,17)19-12-14(15)9-5-6-10-18-11-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-12H2,1H3.
What are the key properties of (2-oxo-6-phenylmethoxyhexyl) methanesulfonate?
(2-oxo-6-phenylmethoxyhexyl) methanesulfonate has a molecular weight of 300.38 g/mol, XLogP of 1.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-6-phenylmethoxyhexyl) methanesulfonate is sourced from PubChem (CID 135042335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).