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

C12H14F3NO5S — CID 142763015

IUPAC2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)c(CC2C[NH2+]CCO2)c1O
InChIInChI=1S/C12H14F3NO5S/c13-12(14,15)9-1-2-10(22(18,19)20)11(17)8(9)5-7-6-16-3-4-21-7/h1-2,7,16-17H,3-6H2,(H,18,19,20)
InChIKeyKLRHIJYFXRPZBR-UHFFFAOYSA-N
MW341.31 g/mol
LogP-0.18
Rot. Bonds3

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

2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate (PubChem CID 142763015) has the molecular formula C12H14F3NO5S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
PubChem CID142763015
Molecular FormulaC12H14F3NO5S
Molecular Weight341.31 g/mol
Exact Mass341.05
IUPAC Name2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)c(CC2C[NH2+]CCO2)c1O
InChIInChI=1S/C12H14F3NO5S/c13-12(14,15)9-1-2-10(22(18,19)20)11(17)8(9)5-7-6-16-3-4-21-7/h1-2,7,16-17H,3-6H2,(H,18,19,20)
InChIKeyKLRHIJYFXRPZBR-UHFFFAOYSA-N
XLogP-0.18
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 5-0.18
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate (CID 142763015) is 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)c(CC2C[NH2+]CCO2)c1O.
What is the InChIKey of 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is KLRHIJYFXRPZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO5S/c13-12(14,15)9-1-2-10(22(18,19)20)11(17)8(9)5-7-6-16-3-4-21-7/h1-2,7,16-17H,3-6H2,(H,18,19,20).
What are the key properties of 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate?
2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 341.31 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(morpholin-4-ium-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 142763015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).