1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide

C9H10F3NO3S — CID 125496552

IUPAC1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide
SMILESCc1cc(O)cc(C)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3S/c1-5-3-7(14)4-6(2)8(5)13-17(15,16)9(10,11)12/h3-4,13-14H,1-2H3
InChIKeyCNRDNNLURHMPIL-UHFFFAOYSA-N
MW269.24 g/mol
LogP2.27
Rot. Bonds2

About 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide

1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide (PubChem CID 125496552) has the molecular formula C9H10F3NO3S and a molecular weight of 269.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide
PubChem CID125496552
Molecular FormulaC9H10F3NO3S
Molecular Weight269.24 g/mol
Exact Mass269.03
IUPAC Name1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide
SMILESCc1cc(O)cc(C)c1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3S/c1-5-3-7(14)4-6(2)8(5)13-17(15,16)9(10,11)12/h3-4,13-14H,1-2H3
InChIKeyCNRDNNLURHMPIL-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-(2,4,6-trifluorophenyl)methanesulfonamide
CID 5314630
methane;3,4,5-trimethylphenol
CID 174273113
N-(4-bromo-2,6-dimethylphenyl)-2-methylpropane-2-sulfonamide
CID 65498763
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]ethanesulfonamide
CID 23333502
methyl N-(4-hydroxy-2,6-dimethylphenyl)carbamate
CID 46786378
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
2,6-dimethyl-1-N-(2,2,2-trifluoroethylsulfamoyl)benzene-1,4-diamine
CID 114804848
1,1,1-trifluoro-N-[3-(4-methylphenyl)phenyl]methanesulfonamide
CID 175234546
4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
CID 14317961
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
2,2,2-trifluoro-N-[1-(4-hydroxy-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 586542

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide (CID 125496552) is 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide is Cc1cc(O)cc(C)c1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide?
The InChIKey is CNRDNNLURHMPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3S/c1-5-3-7(14)4-6(2)8(5)13-17(15,16)9(10,11)12/h3-4,13-14H,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide?
1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide has a molecular weight of 269.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-hydroxy-2,6-dimethylphenyl)methanesulfonamide is sourced from PubChem (CID 125496552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).