[4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate

C17H21NO6S — CID 10237181

IUPAC[4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H21NO6S/c1-18(2)12-6-8-13(9-7-12)24-25(19,20)14-10-15(21-3)17(23-5)16(11-14)22-4/h6-11H,1-5H3
InChIKeyZDCGNQDWVPPAPQ-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.55
Rot. Bonds7

About [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate

[4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate (PubChem CID 10237181) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate
PubChem CID10237181
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name[4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H21NO6S/c1-18(2)12-6-8-13(9-7-12)24-25(19,20)14-10-15(21-3)17(23-5)16(11-14)22-4/h6-11H,1-5H3
InChIKeyZDCGNQDWVPPAPQ-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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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate?
The IUPAC name of [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate (CID 10237181) is [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate.
What is the SMILES notation for [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate?
The canonical SMILES for [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate is COc1cc(S(=O)(=O)Oc2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate?
The InChIKey is ZDCGNQDWVPPAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-18(2)12-6-8-13(9-7-12)24-25(19,20)14-10-15(21-3)17(23-5)16(11-14)22-4/h6-11H,1-5H3.
What are the key properties of [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate?
[4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate 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 [4-(dimethylamino)phenyl] 3,4,5-trimethoxybenzenesulfonate is sourced from PubChem (CID 10237181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).