(3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate

C17H21NO6S — CID 22344725

IUPAC(3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H21NO6S/c1-18(2)12-6-8-14(9-7-12)25(19,20)24-13-10-15(21-3)17(23-5)16(11-13)22-4/h6-11H,1-5H3
InChIKeyMYUAFZKKFKZSQA-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.55
Rot. Bonds7

About (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate

(3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate (PubChem CID 22344725) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate
PubChem CID22344725
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H21NO6S/c1-18(2)12-6-8-14(9-7-12)25(19,20)24-13-10-15(21-3)17(23-5)16(11-13)22-4/h6-11H,1-5H3
InChIKeyMYUAFZKKFKZSQA-UHFFFAOYSA-N
XLogP2.55
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-Trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate
CID 10215856
[4-(Dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate
CID 10237181
(3,4,5-Trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361619
(3,4-Dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363681
(3,4,5-Trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364109
(3,4,5-Trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53372620
(3,4,5-Trimethoxyphenyl) 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 66575970
(3,4,5-Trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 71511831
3,4,5-Trimethoxyphenyl 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532308
(3,4-Dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532410
(3,4,5-Trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
CID 71532522
(3-Methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510820

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate (CID 22344725) is (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate?
The InChIKey is MYUAFZKKFKZSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-18(2)12-6-8-14(9-7-12)25(19,20)24-13-10-15(21-3)17(23-5)16(11-13)22-4/h6-11H,1-5H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate has a molecular weight of 367.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-(dimethylamino)benzenesulfonate is sourced from PubChem (CID 22344725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).