2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid

C13H16F3NO5S — CID 142763021

IUPAC2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)ccc(C(F)(F)F)c1CC1CNCCO1
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
LogP1.49
Rot. Bonds4

About 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid

2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 142763021) has the molecular formula C13H16F3NO5S and a molecular weight of 355.33 g/mol. Its IUPAC name is 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID142763021
Molecular FormulaC13H16F3NO5S
Molecular Weight355.33 g/mol
Exact Mass355.07
IUPAC Name2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESCOc1c(S(=O)(=O)O)ccc(C(F)(F)F)c1CC1CNCCO1
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
XLogP1.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
CID 142763015
2-Methoxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
CID 142763020
2-(3-Fluoro-5-methoxy-4-methylsulfonylphenyl)morpholine
CID 117467304
2-Hydroxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 142763016
2-(3-Methoxy-4-methylsulfonylphenyl)morpholine
CID 117431197

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid (CID 142763021) is 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid is COc1c(S(=O)(=O)O)ccc(C(F)(F)F)c1CC1CNCCO1.
What is the InChIKey of 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
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-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 355.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(morpholin-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 142763021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).