2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate

C13H16F3NO5S — CID 142763020

IUPAC2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
SMILESCOc1c(S(=O)(=O)[O-])ccc(C(F)(F)F)c1CC1C[NH2+]CCO1
InChIInChI=1S/C13H16F3NO5S/c1-21-12-9(6-8-7-17-4-5-22-8)10(13(14,15)16)2-3-11(12)23(18,19)20/h2-3,8,17H,4-7H2,1H3,(H,18,19,20)
InChIKeyQTTALNNIYOKZTH-UHFFFAOYSA-N
MW355.33 g/mol
LogP0.12
Rot. Bonds4

About 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate

2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate (PubChem CID 142763020) has the molecular formula C13H16F3NO5S and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
PubChem CID142763020
Molecular FormulaC13H16F3NO5S
Molecular Weight355.33 g/mol
Exact Mass355.07
IUPAC Name2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
SMILESCOc1c(S(=O)(=O)[O-])ccc(C(F)(F)F)c1CC1C[NH2+]CCO1
InChIInChI=1S/C13H16F3NO5S/c1-21-12-9(6-8-7-17-4-5-22-8)10(13(14,15)16)2-3-11(12)23(18,19)20/h2-3,8,17H,4-7H2,1H3,(H,18,19,20)
InChIKeyQTTALNNIYOKZTH-UHFFFAOYSA-N
XLogP0.12
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate (CID 142763020) is 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate is COc1c(S(=O)(=O)[O-])ccc(C(F)(F)F)c1CC1C[NH2+]CCO1.
What is the InChIKey of 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is QTTALNNIYOKZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO5S/c1-21-12-9(6-8-7-17-4-5-22-8)10(13(14,15)16)2-3-11(12)23(18,19)20/h2-3,8,17H,4-7H2,1H3,(H,18,19,20).
What are the key properties of 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 355.33 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 142763020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).