1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C9H9F3O5S2 — CID 1482939

IUPAC1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCOc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O5S2/c1-17-7-2-4-8(5-3-7)18(13,14)6-19(15,16)9(10,11)12/h2-5H,6H2,1H3
InChIKeyRADKSQIPFBRFSM-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.36
Rot. Bonds4

About 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 1482939) has the molecular formula C9H9F3O5S2 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID1482939
Molecular FormulaC9H9F3O5S2
Molecular Weight318.29 g/mol
Exact Mass317.98
IUPAC Name1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCOc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O5S2/c1-17-7-2-4-8(5-3-7)18(13,14)6-19(15,16)9(10,11)12/h2-5H,6H2,1H3
InChIKeyRADKSQIPFBRFSM-UHFFFAOYSA-N
XLogP1.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
CID 10085154
3-(4-methoxyphenyl)sulfonylpropan-1-ol
CID 18411970
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
1-butylsulfonyl-4-methoxybenzene
CID 12696371
4-(4-methoxyphenyl)sulfonyl-2-methylbutan-2-amine
CID 117036317
ethane;4-methoxy-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 144895796
2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 47218302
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278
(2R)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanoic acid
CID 28753247
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 1482939) is 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is COc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is RADKSQIPFBRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O5S2/c1-17-7-2-4-8(5-3-7)18(13,14)6-19(15,16)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 318.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 1482939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).