[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate

C14H22O7S2 — CID 10690263

IUPAC[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](COCc1ccccc1)COS(C)(=O)=O
InChIInChI=1S/C14H22O7S2/c1-22(15,16)20-9-8-14(12-21-23(2,17)18)11-19-10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyVPVINYNJFXKXGW-CQSZACIVSA-N
MW366.46 g/mol
LogP1.16
Rot. Bonds11

About [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate

[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate (PubChem CID 10690263) has the molecular formula C14H22O7S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
PubChem CID10690263
Molecular FormulaC14H22O7S2
Molecular Weight366.46 g/mol
Exact Mass366.08
IUPAC Name[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](COCc1ccccc1)COS(C)(=O)=O
InChIInChI=1S/C14H22O7S2/c1-22(15,16)20-9-8-14(12-21-23(2,17)18)11-19-10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyVPVINYNJFXKXGW-CQSZACIVSA-N
XLogP1.16
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579
[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
CID 87381378
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
3,4-diphenylbutyl methanesulfonate
CID 10063639
(2-benzyl-3-hydroxypropyl) methanesulfonate
CID 22447796
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
benzyl methanesulfonate;formaldehyde
CID 175233269
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate?
The IUPAC name of [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate (CID 10690263) is [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate?
The canonical SMILES for [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate is CS(=O)(=O)OCC[C@H](COCc1ccccc1)COS(C)(=O)=O.
What is the InChIKey of [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate?
The InChIKey is VPVINYNJFXKXGW-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22O7S2/c1-22(15,16)20-9-8-14(12-21-23(2,17)18)11-19-10-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate?
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate has a molecular weight of 366.46 g/mol, XLogP of 1.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate is sourced from PubChem (CID 10690263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).