calcium 2-(4-chlorophenyl)sulfonylacetate

C8H6CaClO4S+ — CID 18466443

IUPACcalcium 2-(4-chlorophenyl)sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1ccc(Cl)cc1.[Ca+2]
InChIInChI=1S/C8H7ClO4S.Ca/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+2/p-1
InChIKeyCDGFPXKHZVODTJ-UHFFFAOYSA-M
MW273.73 g/mol
LogP-0.52
Rot. Bonds3

About calcium 2-(4-chlorophenyl)sulfonylacetate

calcium 2-(4-chlorophenyl)sulfonylacetate (PubChem CID 18466443) has the molecular formula C8H6CaClO4S+ and a molecular weight of 273.73 g/mol. Its IUPAC name is calcium 2-(4-chlorophenyl)sulfonylacetate.

Molecular Properties

Compound Namecalcium 2-(4-chlorophenyl)sulfonylacetate
PubChem CID18466443
Molecular FormulaC8H6CaClO4S+
Molecular Weight273.73 g/mol
Exact Mass272.93
IUPAC Namecalcium 2-(4-chlorophenyl)sulfonylacetate
SMILESO=C([O-])CS(=O)(=O)c1ccc(Cl)cc1.[Ca+2]
InChIInChI=1S/C8H7ClO4S.Ca/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+2/p-1
InChIKeyCDGFPXKHZVODTJ-UHFFFAOYSA-M
XLogP-0.52
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfonylacetate;tris(2-hydroxyethyl)azanium
CID 15413161
2-(4-bromophenyl)sulfonylacetate
CID 7744989
2-(4-acetylphenyl)sulfonylacetate
CID 23047728
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196
2-(4-chlorophenyl)acetate
CID 5460378
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
N-(3-aminopropyl)-2-(4-chlorophenyl)sulfonylacetamide;hydrochloride
CID 119408635
N'-[2-(4-chlorophenyl)sulfonylacetyl]benzohydrazide
CID 51193950
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylbenzonitrile
CID 53330652

Frequently Asked Questions

What is the IUPAC name of calcium 2-(4-chlorophenyl)sulfonylacetate?
The IUPAC name of calcium 2-(4-chlorophenyl)sulfonylacetate (CID 18466443) is calcium 2-(4-chlorophenyl)sulfonylacetate.
What is the SMILES notation for calcium 2-(4-chlorophenyl)sulfonylacetate?
The canonical SMILES for calcium 2-(4-chlorophenyl)sulfonylacetate is O=C([O-])CS(=O)(=O)c1ccc(Cl)cc1.[Ca+2].
What is the InChIKey of calcium 2-(4-chlorophenyl)sulfonylacetate?
The InChIKey is CDGFPXKHZVODTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO4S.Ca/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+2/p-1.
What are the key properties of calcium 2-(4-chlorophenyl)sulfonylacetate?
calcium 2-(4-chlorophenyl)sulfonylacetate has a molecular weight of 273.73 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-(4-chlorophenyl)sulfonylacetate is sourced from PubChem (CID 18466443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).