1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene

C11H13F3O2S — CID 129132136

IUPAC1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C11H13F3O2S/c1-9-3-5-10(6-4-9)17(15,16)8-2-7-11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyYSVFJZVGOHSVNY-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.11
Rot. Bonds4

About 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene

1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene (PubChem CID 129132136) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
PubChem CID129132136
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C11H13F3O2S/c1-9-3-5-10(6-4-9)17(15,16)8-2-7-11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyYSVFJZVGOHSVNY-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-methyl-4-[(E)-7,7,7-trifluorohept-4-enyl]sulfonylbenzene
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4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
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CID 21412919
2,2-difluoro-N-[3-(4-methylphenyl)sulfonylpropyl]butan-1-amine
CID 54114620
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514455
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
2-ethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene (CID 129132136) is 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene is Cc1ccc(S(=O)(=O)CCCC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene?
The InChIKey is YSVFJZVGOHSVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c1-9-3-5-10(6-4-9)17(15,16)8-2-7-11(12,13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene?
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene has a molecular weight of 266.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene is sourced from PubChem (CID 129132136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).