5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid

C50H56N2O6S2 — CID 126748920

IUPAC5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2cc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(C)c(S(=O)O)c5)cc4)cc3)ccc2S(C)(=O)=O)cc1
InChIInChI=1S/C50H56N2O6S2/c1-9-51(10-2)40-22-14-36(15-23-40)49(37-16-24-41(25-17-37)52(11-3)12-4)46-33-44(31-32-48(46)60(8,55)56)57-42-27-18-38(19-28-42)50(6,7)39-20-29-43(30-21-39)58-45-26-13-35(5)47(34-45)59(53)54/h13-34,49H,9-12H2,1-8H3,(H,53,54)
InChIKeyXTKGTXBJWXUNGH-UHFFFAOYSA-N
MW845.14 g/mol
LogP11.76
Rot. Bonds17

About 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid

5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid (PubChem CID 126748920) has the molecular formula C50H56N2O6S2 and a molecular weight of 845.14 g/mol. Its IUPAC name is 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid.

Molecular Properties

Compound Name5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid
PubChem CID126748920
Molecular FormulaC50H56N2O6S2
Molecular Weight845.14 g/mol
Exact Mass844.36
IUPAC Name5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2cc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(C)c(S(=O)O)c5)cc4)cc3)ccc2S(C)(=O)=O)cc1
InChIInChI=1S/C50H56N2O6S2/c1-9-51(10-2)40-22-14-36(15-23-40)49(37-16-24-41(25-17-37)52(11-3)12-4)46-33-44(31-32-48(46)60(8,55)56)57-42-27-18-38(19-28-42)50(6,7)39-20-29-43(30-21-39)58-45-26-13-35(5)47(34-45)59(53)54/h13-34,49H,9-12H2,1-8H3,(H,53,54)
InChIKeyXTKGTXBJWXUNGH-UHFFFAOYSA-N
XLogP11.76
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.14
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
1-ethyl-2-methyl-4-[4-[2-[4-(4-methyl-3-propan-2-ylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
CID 121313085
4-[2-[4-(diethylamino)phenyl]propan-2-yl]phenol
CID 174631371
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
5-[4-[4-[2-[4-[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]-2-methylbenzenesulfonic acid;sulfur trioxide
CID 157467516
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
4-(diethylamino)benzenesulfinic acid
CID 68861817
2-[[2-(diethylamino)-5-methylphenyl]-[4-(diethylamino)phenyl]methyl]-N,N-diethyl-4-methylaniline
CID 69278893
4-tert-butyl-N,N-diethylaniline
CID 10632068
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
2-[4-[[4-(diethylamino)phenyl]-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]ethanol
CID 59366403
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid?
The IUPAC name of 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid (CID 126748920) is 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid.
What is the SMILES notation for 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid?
The canonical SMILES for 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2)c2cc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(C)c(S(=O)O)c5)cc4)cc3)ccc2S(C)(=O)=O)cc1.
What is the InChIKey of 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid?
The InChIKey is XTKGTXBJWXUNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O6S2/c1-9-51(10-2)40-22-14-36(15-23-40)49(37-16-24-41(25-17-37)52(11-3)12-4)46-33-44(31-32-48(46)60(8,55)56)57-42-27-18-38(19-28-42)50(6,7)39-20-29-43(30-21-39)58-45-26-13-35(5)47(34-45)59(53)54/h13-34,49H,9-12H2,1-8H3,(H,53,54).
What are the key properties of 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid?
5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid has a molecular weight of 845.14 g/mol, XLogP of 11.76, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[3-[bis[4-(diethylamino)phenyl]methyl]-4-methylsulfonylphenoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzenesulfinic acid is sourced from PubChem (CID 126748920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).