[5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium

C28H28NO4S+ — CID 102195719

IUPAC[5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1cc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)ccc1O
InChIInChI=1S/C28H27NO4S/c1-29(2,3)20-23-19-22(11-18-28(23)30)21-9-12-24(13-10-21)33-25-14-16-27(17-15-25)34(31,32)26-7-5-4-6-8-26/h4-19H,20H2,1-3H3/p+1
InChIKeyNPWHKXXXCBWPNS-UHFFFAOYSA-O
MW474.60 g/mol
LogP5.89
Rot. Bonds7

About [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium

[5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium (PubChem CID 102195719) has the molecular formula C28H28NO4S+ and a molecular weight of 474.60 g/mol. Its IUPAC name is [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium
PubChem CID102195719
Molecular FormulaC28H28NO4S+
Molecular Weight474.60 g/mol
Exact Mass474.17
IUPAC Name[5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1cc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)ccc1O
InChIInChI=1S/C28H27NO4S/c1-29(2,3)20-23-19-22(11-18-28(23)30)21-9-12-24(13-10-21)33-25-14-16-27(17-15-25)34(31,32)26-7-5-4-6-8-26/h4-19H,20H2,1-3H3/p+1
InChIKeyNPWHKXXXCBWPNS-UHFFFAOYSA-O
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
[2-hydroxy-5-[4-hydroxy-3-[(trimethylazaniumyl)methyl]phenyl]phenyl]methyl-trimethylazanium iodide
CID 11503471
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
CID 142421469
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
(2-hydroxy-5-methoxyphenyl)methyl-trimethylazanium iodide
CID 56773565
4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
CID 160996826
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
CID 158973912
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[2-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-4-[4-(benzenesulfonyl)phenoxy]phenyl]propan-2-yl]phenol
CID 102453256

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium?
The IUPAC name of [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium (CID 102195719) is [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium.
What is the SMILES notation for [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium?
The canonical SMILES for [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium is C[N+](C)(C)Cc1cc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)ccc1O.
What is the InChIKey of [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium?
The InChIKey is NPWHKXXXCBWPNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27NO4S/c1-29(2,3)20-23-19-22(11-18-28(23)30)21-9-12-24(13-10-21)33-25-14-16-27(17-15-25)34(31,32)26-7-5-4-6-8-26/h4-19H,20H2,1-3H3/p+1.
What are the key properties of [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium?
[5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium has a molecular weight of 474.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(benzenesulfonyl)phenoxy]phenyl]-2-hydroxyphenyl]methyl-trimethylazanium is sourced from PubChem (CID 102195719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).