[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate

C22H22O3S — CID 18432024

IUPAC[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c1-26(23,24)25-17-16-22(20-10-6-3-7-11-20)21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3
InChIKeyQMXXYDOOLCVOQL-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.85
Rot. Bonds7

About [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate

[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate (PubChem CID 18432024) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
PubChem CID18432024
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c1-26(23,24)25-17-16-22(20-10-6-3-7-11-20)21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3
InChIKeyQMXXYDOOLCVOQL-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.85
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-diphenylbutyl methanesulfonate
CID 10063639
[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
CID 130303257
[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl] methanesulfonate
CID 142685942
[3-(4-methylphenyl)-5-methylsulfonyloxypentyl] methanesulfonate
CID 53387275
[(3S)-3-benzhydryloxy-4-methylsulfonyloxybutyl] methanesulfonate
CID 11037362
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
2-[1-(1-phenylethyl)azetidin-3-yl]ethyl methanesulfonate
CID 19888378
methyl 3-amino-2-(3-methylsulfonyloxy-1-phenylpropyl)-5-(4-phenoxyphenyl)imidazole-4-carboxylate
CID 166512018
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
[(3R)-3-(methylsulfonyloxymethyl)-4-phenylmethoxybutyl] methanesulfonate
CID 10690263
[(5R,7S)-3-methylsulfonyloxy-7-naphthalen-2-yl-5-phenyloctyl] methanesulfonate
CID 166437804

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate?
The IUPAC name of [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate (CID 18432024) is [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate.
What is the SMILES notation for [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate?
The canonical SMILES for [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate is CS(=O)(=O)OCCC(c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate?
The InChIKey is QMXXYDOOLCVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-26(23,24)25-17-16-22(20-10-6-3-7-11-20)21-14-12-19(13-15-21)18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3.
What are the key properties of [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate?
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate has a molecular weight of 366.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate is sourced from PubChem (CID 18432024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).