4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene

C16H17FO2S — CID 162412077

IUPAC4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(c2ccccc2)S(=O)(=O)CF)cc1C
InChIInChI=1S/C16H17FO2S/c1-12-8-9-15(10-13(12)2)16(20(18,19)11-17)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3
InChIKeyHXMBKZTYZHKPLG-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.73
Rot. Bonds4

About 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene

4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene (PubChem CID 162412077) has the molecular formula C16H17FO2S and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene
PubChem CID162412077
Molecular FormulaC16H17FO2S
Molecular Weight292.38 g/mol
Exact Mass292.09
IUPAC Name4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene
SMILESCc1ccc(C(c2ccccc2)S(=O)(=O)CF)cc1C
InChIInChI=1S/C16H17FO2S/c1-12-8-9-15(10-13(12)2)16(20(18,19)11-17)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3
InChIKeyHXMBKZTYZHKPLG-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene (CID 162412077) is 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene is Cc1ccc(C(c2ccccc2)S(=O)(=O)CF)cc1C.
What is the InChIKey of 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene?
The InChIKey is HXMBKZTYZHKPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO2S/c1-12-8-9-15(10-13(12)2)16(20(18,19)11-17)14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3.
What are the key properties of 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene?
4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene has a molecular weight of 292.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoromethylsulfonyl(phenyl)methyl]-1,2-dimethylbenzene is sourced from PubChem (CID 162412077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).