1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene

C22H22O4S — CID 60600276

IUPAC1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene
SMILESCS(=O)(=O)c1ccc(OCCCOc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C22H22O4S/c1-27(23,24)20-14-12-19(13-15-20)25-16-7-17-26-22-11-6-5-10-21(22)18-8-3-2-4-9-18/h2-6,8-15H,7,16-17H2,1H3
InChIKeyCFMBECHJWCOXRE-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.61
Rot. Bonds8

About 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene

1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene (PubChem CID 60600276) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene.

Molecular Properties

Compound Name1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene
PubChem CID60600276
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene
SMILESCS(=O)(=O)c1ccc(OCCCOc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C22H22O4S/c1-27(23,24)20-14-12-19(13-15-20)25-16-7-17-26-22-11-6-5-10-21(22)18-8-3-2-4-9-18/h2-6,8-15H,7,16-17H2,1H3
InChIKeyCFMBECHJWCOXRE-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylsulfonylphenoxy)propoxy]benzamide
CID 51097857
(2-phenylphenyl) 4-(2-ethoxyethoxy)benzenesulfonate
CID 60588263
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
N,N-dimethyl-3-(2-phenylphenoxy)propan-1-amine
CID 2184471
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
1-octadecoxy-2-phenylbenzene
CID 70983974
N-methyl-5-(2-phenylphenoxy)pentan-1-amine
CID 3079490
N-methyl-3-(2-phenylphenoxy)propan-1-amine;oxalic acid
CID 2949209
N,N-dimethyl-4-(2-phenylphenoxy)butan-1-amine
CID 2182223
1-(benzenesulfonylmethoxy)-2-phenylbenzene
CID 15591979
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene?
The IUPAC name of 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene (CID 60600276) is 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene.
What is the SMILES notation for 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene?
The canonical SMILES for 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene is CS(=O)(=O)c1ccc(OCCCOc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene?
The InChIKey is CFMBECHJWCOXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-27(23,24)20-14-12-19(13-15-20)25-16-7-17-26-22-11-6-5-10-21(22)18-8-3-2-4-9-18/h2-6,8-15H,7,16-17H2,1H3.
What are the key properties of 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene?
1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene has a molecular weight of 382.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonylphenoxy)propoxy]-2-phenylbenzene is sourced from PubChem (CID 60600276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).