2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol

C9H6F6O5S2 — CID 20665113

IUPAC2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
SMILESCc1cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1O
InChIInChI=1S/C9H6F6O5S2/c1-4-2-5(21(17,18)8(10,11)12)3-6(7(4)16)22(19,20)9(13,14)15/h2-3,16H,1H3
InChIKeyONICKMGSPPGLQS-UHFFFAOYSA-N
MW372.26 g/mol
LogP2.29
Rot. Bonds2

About 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol

2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol (PubChem CID 20665113) has the molecular formula C9H6F6O5S2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol.

Molecular Properties

Compound Name2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
PubChem CID20665113
Molecular FormulaC9H6F6O5S2
Molecular Weight372.26 g/mol
Exact Mass371.96
IUPAC Name2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
SMILESCc1cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1O
InChIInChI=1S/C9H6F6O5S2/c1-4-2-5(21(17,18)8(10,11)12)3-6(7(4)16)22(19,20)9(13,14)15/h2-3,16H,1H3
InChIKeyONICKMGSPPGLQS-UHFFFAOYSA-N
XLogP2.29
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3,5-dimethylbenzenesulfonyl fluoride
CID 130033661
3,5-bis(trifluoromethylsulfonyl)phenol
CID 1288911
2,6-dibromo-4-(trifluoromethylsulfonyl)phenol
CID 75406359
1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 21045179
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
ethyl 2-[2,4,6-tris(trifluoromethylsulfonyl)phenyl]acetate
CID 12586096
4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
CID 15710042
2,6-dimethyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)aniline
CID 23123767
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine
CID 177446301
4-(trifluoromethylsulfonyl)phenol
CID 14857426
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol?
The IUPAC name of 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol (CID 20665113) is 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol.
What is the SMILES notation for 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol?
The canonical SMILES for 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol is Cc1cc(S(=O)(=O)C(F)(F)F)cc(S(=O)(=O)C(F)(F)F)c1O.
What is the InChIKey of 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol?
The InChIKey is ONICKMGSPPGLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O5S2/c1-4-2-5(21(17,18)8(10,11)12)3-6(7(4)16)22(19,20)9(13,14)15/h2-3,16H,1H3.
What are the key properties of 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol?
2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol has a molecular weight of 372.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol is sourced from PubChem (CID 20665113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).