4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate

C23H27F3N2O9S3 — CID 162156858

IUPAC4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
SMILESCCOc1ccc(S(N)(=O)=O)cc1.Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.NS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C9H9F3O3S.C8H11NO3S.C6H7NO3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12;1-2-12-7-3-5-8(6-4-7)13(9,10)11;7-11(9,10)6-3-1-5(8)2-4-6/h2-5H,6H2,1H3;3-6H,2H2,1H3,(H2,9,10,11);1-4,8H,(H2,7,9,10)
InChIKeyZLYCOJUGHMSGFL-UHFFFAOYSA-N
MW628.67 g/mol
LogP3.03
Rot. Bonds7

About 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate

4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate (PubChem CID 162156858) has the molecular formula C23H27F3N2O9S3 and a molecular weight of 628.67 g/mol. Its IUPAC name is 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
PubChem CID162156858
Molecular FormulaC23H27F3N2O9S3
Molecular Weight628.67 g/mol
Exact Mass628.08
IUPAC Name4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
SMILESCCOc1ccc(S(N)(=O)=O)cc1.Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.NS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C9H9F3O3S.C8H11NO3S.C6H7NO3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12;1-2-12-7-3-5-8(6-4-7)13(9,10)11;7-11(9,10)6-3-1-5(8)2-4-6/h2-5H,6H2,1H3;3-6H,2H2,1H3,(H2,9,10,11);1-4,8H,(H2,7,9,10)
InChIKeyZLYCOJUGHMSGFL-UHFFFAOYSA-N
XLogP3.03
TPSA193.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.67
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
disodium;4-methylbenzenesulfonate;sulfanide;2,2,2-trifluoroethanethiol;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 157496863
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
(4-methylphenyl) 2,2,2-trifluoroethyl sulfate
CID 87680463
1-(4-ethoxyphenyl)-3-(4-sulfamoylphenyl)urea
CID 27870041
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
CID 71573480
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369

Frequently Asked Questions

What is the IUPAC name of 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
The IUPAC name of 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate (CID 162156858) is 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate is CCOc1ccc(S(N)(=O)=O)cc1.Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1.NS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
The InChIKey is ZLYCOJUGHMSGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S.C8H11NO3S.C6H7NO3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12;1-2-12-7-3-5-8(6-4-7)13(9,10)11;7-11(9,10)6-3-1-5(8)2-4-6/h2-5H,6H2,1H3;3-6H,2H2,1H3,(H2,9,10,11);1-4,8H,(H2,7,9,10).
What are the key properties of 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate?
4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate has a molecular weight of 628.67 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162156858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).