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

C14H22ClNO7S — CID 15413161

IUPAC2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])CS(=O)(=O)c1ccc(Cl)cc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C8H7ClO4S.C6H15NO3/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,10,11);8-10H,1-6H2
InChIKeyJOFJRFDUTKHYFY-UHFFFAOYSA-N
MW383.85 g/mol
LogP-3.29
Rot. Bonds9

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

2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium (PubChem CID 15413161) has the molecular formula C14H22ClNO7S and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
PubChem CID15413161
Molecular FormulaC14H22ClNO7S
Molecular Weight383.85 g/mol
Exact Mass383.08
IUPAC Name2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])CS(=O)(=O)c1ccc(Cl)cc1.OCC[NH+](CCO)CCO
InChIInChI=1S/C8H7ClO4S.C6H15NO3/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,10,11);8-10H,1-6H2
InChIKeyJOFJRFDUTKHYFY-UHFFFAOYSA-N
XLogP-3.29
TPSA139.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 5-3.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

calcium 2-(4-chlorophenyl)sulfonylacetate
CID 18466443
2-(4-bromophenyl)sulfonylacetate
CID 7744989
2-(4-acetylphenyl)sulfonylacetate
CID 23047728
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196
2-(4-chlorophenyl)sulfonyl-N-propylacetamide
CID 24654499
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
N-[(4-chlorophenyl)methyl]-2-(4-chlorophenyl)sulfonyl-N-methylacetamide
CID 31988550
N-(2-amino-2-methylpropyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 119630251
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652
N-(3-aminopropyl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 119408635
N'-[2-(4-chlorophenyl)sulfonylacetyl]benzohydrazide
CID 51193950
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 25250371

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
The IUPAC name of 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium (CID 15413161) is 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium is O=C([O-])CS(=O)(=O)c1ccc(Cl)cc1.OCC[NH+](CCO)CCO.
What is the InChIKey of 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
The InChIKey is JOFJRFDUTKHYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO4S.C6H15NO3/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11;8-4-1-7(2-5-9)3-6-10/h1-4H,5H2,(H,10,11);8-10H,1-6H2.
What are the key properties of 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium?
2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium has a molecular weight of 383.85 g/mol, XLogP of -3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 15413161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).