N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide

C8H6F3NO5S — CID 170128442

IUPACN-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide
SMILESO=C(NS(=O)(=O)c1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C8H6F3NO5S/c9-8(10,11)7(15)12-18(16,17)4-1-2-5(13)6(14)3-4/h1-3,13-14H,(H,12,15)
InChIKeyORDFNXZNNFPBII-UHFFFAOYSA-N
MW285.20 g/mol
LogP0.47
Rot. Bonds2

About N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide

N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide (PubChem CID 170128442) has the molecular formula C8H6F3NO5S and a molecular weight of 285.20 g/mol. Its IUPAC name is N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide
PubChem CID170128442
Molecular FormulaC8H6F3NO5S
Molecular Weight285.20 g/mol
Exact Mass284.99
IUPAC NameN-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide
SMILESO=C(NS(=O)(=O)c1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C8H6F3NO5S/c9-8(10,11)7(15)12-18(16,17)4-1-2-5(13)6(14)3-4/h1-3,13-14H,(H,12,15)
InChIKeyORDFNXZNNFPBII-UHFFFAOYSA-N
XLogP0.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-phenyl-N-[3-[(2,2,2-trifluoroacetyl)sulfamoyl]phenyl]propanamide
CID 57193196
N-[5-chloro-2-[[4-chloro-2-[(2,2,2-trifluoroacetyl)sulfamoyl]phenyl]diazenyl]phenyl]sulfonyl-2,2,2-trifluoroacetamide
CID 102339688
2,2,2-trifluoro-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 63374698
4-(1,1,1-trifluorobut-3-en-2-ylsulfonyl)benzene-1,2-diol
CID 174598000
CID 87267100
CID 87267100
N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide
CID 23525847
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 106168637
2,2-dimethyl-N-(3-methylphenyl)sulfonylpropanamide
CID 47130286
2,2,2-trifluoro-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 15688157
N-(3-hydroxyphenyl)sulfonylacetamide
CID 59267686
N-(3-chlorophenyl)sulfonyl-2,2-dimethylpropanamide
CID 47269831

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide (CID 170128442) is N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide is O=C(NS(=O)(=O)c1ccc(O)c(O)c1)C(F)(F)F.
What is the InChIKey of N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide?
The InChIKey is ORDFNXZNNFPBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO5S/c9-8(10,11)7(15)12-18(16,17)4-1-2-5(13)6(14)3-4/h1-3,13-14H,(H,12,15).
What are the key properties of N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide?
N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide has a molecular weight of 285.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxyphenyl)sulfonyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 170128442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).