(2-decoxy-3-phenylmethoxypropyl) methanesulfonate

C21H36O5S — CID 118469001

IUPAC(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
SMILESCCCCCCCCCCOC(COCc1ccccc1)COS(C)(=O)=O
InChIInChI=1S/C21H36O5S/c1-3-4-5-6-7-8-9-13-16-25-21(19-26-27(2,22)23)18-24-17-20-14-11-10-12-15-20/h10-12,14-15,21H,3-9,13,16-19H2,1-2H3
InChIKeyVIZLYQLPFQKJPK-UHFFFAOYSA-N
MW400.58 g/mol
LogP4.71
Rot. Bonds17

About (2-decoxy-3-phenylmethoxypropyl) methanesulfonate

(2-decoxy-3-phenylmethoxypropyl) methanesulfonate (PubChem CID 118469001) has the molecular formula C21H36O5S and a molecular weight of 400.58 g/mol. Its IUPAC name is (2-decoxy-3-phenylmethoxypropyl) methanesulfonate.

Molecular Properties

Compound Name(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
PubChem CID118469001
Molecular FormulaC21H36O5S
Molecular Weight400.58 g/mol
Exact Mass400.23
IUPAC Name(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
SMILESCCCCCCCCCCOC(COCc1ccccc1)COS(C)(=O)=O
InChIInChI=1S/C21H36O5S/c1-3-4-5-6-7-8-9-13-16-25-21(19-26-27(2,22)23)18-24-17-20-14-11-10-12-15-20/h10-12,14-15,21H,3-9,13,16-19H2,1-2H3
InChIKeyVIZLYQLPFQKJPK-UHFFFAOYSA-N
XLogP4.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.58
LogP ≤ 54.71
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

[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
CID 163259974
CID 163259974
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
(2-ethoxy-3-hexadecoxypropyl) methanesulfonate
CID 19965693
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
2,2-di(undecoxy)ethylbenzene
CID 3023162
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-3-phenylmethoxypropyl) methanesulfonate?
The IUPAC name of (2-decoxy-3-phenylmethoxypropyl) methanesulfonate (CID 118469001) is (2-decoxy-3-phenylmethoxypropyl) methanesulfonate.
What is the SMILES notation for (2-decoxy-3-phenylmethoxypropyl) methanesulfonate?
The canonical SMILES for (2-decoxy-3-phenylmethoxypropyl) methanesulfonate is CCCCCCCCCCOC(COCc1ccccc1)COS(C)(=O)=O.
What is the InChIKey of (2-decoxy-3-phenylmethoxypropyl) methanesulfonate?
The InChIKey is VIZLYQLPFQKJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5S/c1-3-4-5-6-7-8-9-13-16-25-21(19-26-27(2,22)23)18-24-17-20-14-11-10-12-15-20/h10-12,14-15,21H,3-9,13,16-19H2,1-2H3.
What are the key properties of (2-decoxy-3-phenylmethoxypropyl) methanesulfonate?
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate has a molecular weight of 400.58 g/mol, XLogP of 4.71, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-3-phenylmethoxypropyl) methanesulfonate is sourced from PubChem (CID 118469001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).