3,4-diphenylbutyl methanesulfonate

C17H20O3S — CID 10063639

IUPAC3,4-diphenylbutyl methanesulfonate
SMILESCS(=O)(=O)OCCC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-21(18,19)20-13-12-17(16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3
InChIKeyMASNQHCLIOBYKK-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.38
Rot. Bonds7

About 3,4-diphenylbutyl methanesulfonate

3,4-diphenylbutyl methanesulfonate (PubChem CID 10063639) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3,4-diphenylbutyl methanesulfonate.

Molecular Properties

Compound Name3,4-diphenylbutyl methanesulfonate
PubChem CID10063639
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name3,4-diphenylbutyl methanesulfonate
SMILESCS(=O)(=O)OCCC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O3S/c1-21(18,19)20-13-12-17(16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3
InChIKeyMASNQHCLIOBYKK-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
CID 53387275
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 11037362
5,6-diphenylhexan-2-one
CID 134938963
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
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-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631
(2-benzyl-3-hydroxypropyl) methanesulfonate
CID 22447796

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenylbutyl methanesulfonate?
The IUPAC name of 3,4-diphenylbutyl methanesulfonate (CID 10063639) is 3,4-diphenylbutyl methanesulfonate.
What is the SMILES notation for 3,4-diphenylbutyl methanesulfonate?
The canonical SMILES for 3,4-diphenylbutyl methanesulfonate is CS(=O)(=O)OCCC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3,4-diphenylbutyl methanesulfonate?
The InChIKey is MASNQHCLIOBYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-21(18,19)20-13-12-17(16-10-6-3-7-11-16)14-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3.
What are the key properties of 3,4-diphenylbutyl methanesulfonate?
3,4-diphenylbutyl methanesulfonate has a molecular weight of 304.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenylbutyl methanesulfonate is sourced from PubChem (CID 10063639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).