1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide

C10H9F6NO5S2 — CID 21045179

IUPAC1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCc1cc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C10H9F6NO5S2/c1-5-3-7(4-6(2)8(5)18)17(23(19,20)9(11,12)13)24(21,22)10(14,15)16/h3-4,18H,1-2H3
InChIKeyITZCEAZXUBDOOX-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.51
Rot. Bonds3

About 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 21045179) has the molecular formula C10H9F6NO5S2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID21045179
Molecular FormulaC10H9F6NO5S2
Molecular Weight401.31 g/mol
Exact Mass400.98
IUPAC Name1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCc1cc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C10H9F6NO5S2/c1-5-3-7(4-6(2)8(5)18)17(23(19,20)9(11,12)13)24(21,22)10(14,15)16/h3-4,18H,1-2H3
InChIKeyITZCEAZXUBDOOX-UHFFFAOYSA-N
XLogP2.51
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxy-3,5-dimethylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 13437572
N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 141333243
4-hydroxy-3,5-dimethylbenzenesulfonyl fluoride
CID 130033661
2-methyl-4,6-bis(trifluoromethylsulfonyl)phenol
CID 20665113
4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
CID 15710042
hydrazine;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 159794587
N-(4-chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 21343464
methyl 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 130033670
4-(diethylamino)-2,6-dimethylphenol
CID 15751872
4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
CID 121234611
4-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
CID 158449164
2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
CID 87143094

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 21045179) is 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is Cc1cc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc(C)c1O.
What is the InChIKey of 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is ITZCEAZXUBDOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO5S2/c1-5-3-7(4-6(2)8(5)18)17(23(19,20)9(11,12)13)24(21,22)10(14,15)16/h3-4,18H,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 401.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethylphenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 21045179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).