2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid

C22H18F3NO6S — CID 91396291

IUPAC2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)N(OC(F)(F)F)c2ccc(-c3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C22H18F3NO6S/c1-2-31-20-13-12-18(14-19(20)21(27)28)33(29,30)26(32-22(23,24)25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,27,28)
InChIKeyAJAUFYIOXJKFOC-UHFFFAOYSA-N
MW481.45 g/mol
LogP5.10
Rot. Bonds8

About 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid

2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid (PubChem CID 91396291) has the molecular formula C22H18F3NO6S and a molecular weight of 481.45 g/mol. Its IUPAC name is 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid
PubChem CID91396291
Molecular FormulaC22H18F3NO6S
Molecular Weight481.45 g/mol
Exact Mass481.08
IUPAC Name2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)N(OC(F)(F)F)c2ccc(-c3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C22H18F3NO6S/c1-2-31-20-13-12-18(14-19(20)21(27)28)33(29,30)26(32-22(23,24)25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,27,28)
InChIKeyAJAUFYIOXJKFOC-UHFFFAOYSA-N
XLogP5.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
CID 91240763
5-[(2-amino-2-oxoethyl)-methylsulfamoyl]-2-ethoxybenzoic acid
CID 43374050
2-ethoxy-5-[methyl-[(6-methyl-2-pyridinyl)methyl]sulfamoyl]benzoic acid
CID 136547951
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
2-ethoxy-5-(pentylsulfamoyl)benzoic acid
CID 43327811
2-hydroxy-5-[methoxy(phenyl)sulfamoyl]benzoic acid
CID 57476934
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
2-ethoxy-5-(prop-2-ynylsulfamoyl)benzoic acid
CID 43327819
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
2-ethoxy-5-[(2-methylpyrimidin-5-yl)sulfamoyl]benzoic acid
CID 154746500

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid (CID 91396291) is 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid is CCOc1ccc(S(=O)(=O)N(OC(F)(F)F)c2ccc(-c3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid?
The InChIKey is AJAUFYIOXJKFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO6S/c1-2-31-20-13-12-18(14-19(20)21(27)28)33(29,30)26(32-22(23,24)25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3,(H,27,28).
What are the key properties of 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid?
2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid has a molecular weight of 481.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[(4-phenylphenyl)-(trifluoromethoxy)sulfamoyl]benzoic acid is sourced from PubChem (CID 91396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).