4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one

C12H13F3O4S — CID 114965085

IUPAC4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-20(17,18)8-2-3-11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyOKSRUPAXQQKRRT-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.59
Rot. Bonds6

About 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one

4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 114965085) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID114965085
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
SMILESCS(=O)(=O)CCCC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4S/c1-20(17,18)8-2-3-11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyOKSRUPAXQQKRRT-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 65148112
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
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[4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butyl]hydrazine
CID 105290912
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 115781206
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
butyl 4-(trifluoromethoxy)benzoate
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CID 175394563
CID 175394563

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one (CID 114965085) is 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one is CS(=O)(=O)CCCC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is OKSRUPAXQQKRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-20(17,18)8-2-3-11(16)9-4-6-10(7-5-9)19-12(13,14)15/h4-7H,2-3,8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one?
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 310.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 114965085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).