1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene

C17H19FO2S — CID 60531283

IUPAC1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CS(=O)(=O)C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H19FO2S/c1-12-8-13(2)10-15(9-12)11-21(19,20)14(3)16-4-6-17(18)7-5-16/h4-10,14H,11H2,1-3H3
InChIKeyFQYTWUDLHYEKFB-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.12
Rot. Bonds4

About 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene

1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene (PubChem CID 60531283) has the molecular formula C17H19FO2S and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene
PubChem CID60531283
Molecular FormulaC17H19FO2S
Molecular Weight306.40 g/mol
Exact Mass306.11
IUPAC Name1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CS(=O)(=O)C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C17H19FO2S/c1-12-8-13(2)10-15(9-12)11-21(19,20)14(3)16-4-6-17(18)7-5-16/h4-10,14H,11H2,1-3H3
InChIKeyFQYTWUDLHYEKFB-UHFFFAOYSA-N
XLogP4.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599
[4-[1-(3-methylphenyl)ethylsulfonylmethyl]phenyl]methanol
CID 110005761
N-[2-(4-fluorophenyl)propyl]-3,5-dimethylbenzamide
CID 110279716
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43905617
(1R)-1-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 28622798
(R)-(3,5-dimethylphenyl)-(4-fluorophenyl)methanol
CID 7154269
(1R)-N-(2-ethylsulfonylethyl)-1-(4-fluorophenyl)ethanamine
CID 81347805
1-(3,5-dimethylphenyl)-2-(4-fluorophenyl)ethanol
CID 60918138
(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 99132186
N-[(1S)-1-(4-ethylphenyl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 94616414
1-tert-butyl-4-(1-phenylethylsulfonylmethyl)benzene
CID 78876856
N-[1-(4-fluorophenyl)ethyl]-2,4,6-trimethylaniline
CID 63448200

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene (CID 60531283) is 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene is Cc1cc(C)cc(CS(=O)(=O)C(C)c2ccc(F)cc2)c1.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene?
The InChIKey is FQYTWUDLHYEKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO2S/c1-12-8-13(2)10-15(9-12)11-21(19,20)14(3)16-4-6-17(18)7-5-16/h4-10,14H,11H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene?
1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene has a molecular weight of 306.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene is sourced from PubChem (CID 60531283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).