2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene

C22H21FO2S — CID 54133177

IUPAC2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene
SMILESCc1cc(C)c(CS(=O)(=O)c2ccccc2)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H21FO2S/c1-15-11-16(2)21(14-26(24,25)19-7-5-4-6-8-19)20(12-15)18-9-10-22(23)17(3)13-18/h4-13H,14H2,1-3H3
InChIKeyNVUIYSZUZONAQA-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.39
Rot. Bonds4

About 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene

2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene (PubChem CID 54133177) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene
PubChem CID54133177
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Name2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene
SMILESCc1cc(C)c(CS(=O)(=O)c2ccccc2)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H21FO2S/c1-15-11-16(2)21(14-26(24,25)19-7-5-4-6-8-19)20(12-15)18-9-10-22(23)17(3)13-18/h4-13H,14H2,1-3H3
InChIKeyNVUIYSZUZONAQA-UHFFFAOYSA-N
XLogP5.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene (CID 54133177) is 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene is Cc1cc(C)c(CS(=O)(=O)c2ccccc2)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene?
The InChIKey is NVUIYSZUZONAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO2S/c1-15-11-16(2)21(14-26(24,25)19-7-5-4-6-8-19)20(12-15)18-9-10-22(23)17(3)13-18/h4-13H,14H2,1-3H3.
What are the key properties of 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene?
2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene has a molecular weight of 368.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-(4-fluoro-3-methylphenyl)-3,5-dimethylbenzene is sourced from PubChem (CID 54133177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).