2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium

C15H25NO7S — CID 146018527

IUPAC2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
SMILESCc1ccc(S(=O)(=O)CC(=O)[O-])cc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C9H10O4S.C6H15NO3/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2
InChIKeyZVSSXYVNOYLDJR-UHFFFAOYSA-N
MW363.43 g/mol
LogP-3.63
Rot. Bonds9

About 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium

2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium (PubChem CID 146018527) has the molecular formula C15H25NO7S and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
PubChem CID146018527
Molecular FormulaC15H25NO7S
Molecular Weight363.43 g/mol
Exact Mass363.14
IUPAC Name2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
SMILESCc1ccc(S(=O)(=O)CC(=O)[O-])cc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C9H10O4S.C6H15NO3/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2
InChIKeyZVSSXYVNOYLDJR-UHFFFAOYSA-N
XLogP-3.63
TPSA139.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 5-3.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
The IUPAC name of 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium (CID 146018527) is 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium is Cc1ccc(S(=O)(=O)CC(=O)[O-])cc1.OCC[NH+](CCO)CCO.
What is the InChIKey of 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
The InChIKey is ZVSSXYVNOYLDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S.C6H15NO3/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11;8-4-1-7(2-5-9)3-6-10/h2-5H,6H2,1H3,(H,10,11);8-10H,1-6H2.
What are the key properties of 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium has a molecular weight of 363.43 g/mol, XLogP of -3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 146018527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).