2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene

C16H16F2O3S — CID 84586702

IUPAC2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CS(=O)(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H16F2O3S/c1-11-3-6-16(21-2)13(7-11)10-22(19,20)9-12-4-5-14(17)8-15(12)18/h3-8H,9-10H2,1-2H3
InChIKeyZSSDBENGWVMWDN-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.40
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene

2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene (PubChem CID 84586702) has the molecular formula C16H16F2O3S and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene
PubChem CID84586702
Molecular FormulaC16H16F2O3S
Molecular Weight326.36 g/mol
Exact Mass326.08
IUPAC Name2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CS(=O)(=O)Cc1ccc(F)cc1F
InChIInChI=1S/C16H16F2O3S/c1-11-3-6-16(21-2)13(7-11)10-22(19,20)9-12-4-5-14(17)8-15(12)18/h3-8H,9-10H2,1-2H3
InChIKeyZSSDBENGWVMWDN-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194922
4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194014
N-(2,4-difluorophenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 2981983
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 115736498
1-(2,6-difluorophenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 79522962
4-fluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408473
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62196384
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
(2,4-difluorophenyl)methanesulfonic acid
CID 87155472
5-fluoro-2-methoxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 31116235

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene (CID 84586702) is 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1CS(=O)(=O)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene?
The InChIKey is ZSSDBENGWVMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3S/c1-11-3-6-16(21-2)13(7-11)10-22(19,20)9-12-4-5-14(17)8-15(12)18/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene?
2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene has a molecular weight of 326.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 84586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).