sodium 2-oxo-2-phenylethanesulfonate

C8H7NaO4S — CID 23684703

IUPACsodium 2-oxo-2-phenylethanesulfonate
SMILESO=C(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H8O4S.Na/c9-8(6-13(10,11)12)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1/p-1
InChIKeyUEJVLNHEZSOOOG-UHFFFAOYSA-M
MW222.20 g/mol
LogP-2.58
Rot. Bonds3

About sodium 2-oxo-2-phenylethanesulfonate

sodium 2-oxo-2-phenylethanesulfonate (PubChem CID 23684703) has the molecular formula C8H7NaO4S and a molecular weight of 222.20 g/mol. Its IUPAC name is sodium 2-oxo-2-phenylethanesulfonate.

Molecular Properties

Compound Namesodium 2-oxo-2-phenylethanesulfonate
PubChem CID23684703
Molecular FormulaC8H7NaO4S
Molecular Weight222.20 g/mol
Exact Mass222.00
IUPAC Namesodium 2-oxo-2-phenylethanesulfonate
SMILESO=C(CS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H8O4S.Na/c9-8(6-13(10,11)12)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1/p-1
InChIKeyUEJVLNHEZSOOOG-UHFFFAOYSA-M
XLogP-2.58
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-phenylethanesulfonamide
CID 13398961
2-ethylsulfonyl-1-phenylethanone
CID 19033550
1-phenyl-2-(triphenyl-λ4-sulfanyl)ethanone
CID 66720884
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
silver 3-oxo-3-phenylpropanoate
CID 86633512
2-(5-phenacylsulfonylnaphthalen-1-yl)sulfonyl-1-phenylethanone
CID 1116105
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404

Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-2-phenylethanesulfonate?
The IUPAC name of sodium 2-oxo-2-phenylethanesulfonate (CID 23684703) is sodium 2-oxo-2-phenylethanesulfonate.
What is the SMILES notation for sodium 2-oxo-2-phenylethanesulfonate?
The canonical SMILES for sodium 2-oxo-2-phenylethanesulfonate is O=C(CS(=O)(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 2-oxo-2-phenylethanesulfonate?
The InChIKey is UEJVLNHEZSOOOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4S.Na/c9-8(6-13(10,11)12)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-oxo-2-phenylethanesulfonate?
sodium 2-oxo-2-phenylethanesulfonate has a molecular weight of 222.20 g/mol, XLogP of -2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-2-phenylethanesulfonate is sourced from PubChem (CID 23684703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).