2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid

C21H22F3NO7S — CID 57324450

IUPAC2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCOC1CCCCO1
InChIInChI=1S/C21H22F3NO7S/c22-21(23,24)14-4-7-16(8-5-14)33(28,29)25-15-6-9-18(17(13-15)20(26)27)30-11-12-32-19-3-1-2-10-31-19/h4-9,13,19,25H,1-3,10-12H2,(H,26,27)
InChIKeyUCGZGIQDTXPILI-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.13
Rot. Bonds9

About 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid

2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 57324450) has the molecular formula C21H22F3NO7S and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
PubChem CID57324450
Molecular FormulaC21H22F3NO7S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC Name2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCOC1CCCCO1
InChIInChI=1S/C21H22F3NO7S/c22-21(23,24)14-4-7-16(8-5-14)33(28,29)25-15-6-9-18(17(13-15)20(26)27)30-11-12-32-19-3-1-2-10-31-19/h4-9,13,19,25H,1-3,10-12H2,(H,26,27)
InChIKeyUCGZGIQDTXPILI-UHFFFAOYSA-N
XLogP4.13
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]-5-(2,4,4-trimethylpentan-2-yl)phenol
CID 70389258
2-[2-(4-carbamimidoylphenyl)ethoxy]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 70007002
4-cyclopentyloxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 113098678
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68781703
2-[(4-cyclohexylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 171356961
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid (CID 57324450) is 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid is O=C(O)c1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCOC1CCCCO1.
What is the InChIKey of 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is UCGZGIQDTXPILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO7S/c22-21(23,24)14-4-7-16(8-5-14)33(28,29)25-15-6-9-18(17(13-15)20(26)27)30-11-12-32-19-3-1-2-10-31-19/h4-9,13,19,25H,1-3,10-12H2,(H,26,27).
What are the key properties of 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid?
2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 489.47 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-2-yloxy)ethoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 57324450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).