sodium (4-benzoylphenyl)methanesulfonate

C14H11NaO4S — CID 23668166

IUPACsodium (4-benzoylphenyl)methanesulfonate
SMILESO=C(c1ccccc1)c1ccc(CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H12O4S.Na/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18;/h1-9H,10H2,(H,16,17,18);/q;+1/p-1
InChIKeyNUFPFGYOLACNDJ-UHFFFAOYSA-M
MW298.30 g/mol
LogP-1.03
Rot. Bonds4

About sodium (4-benzoylphenyl)methanesulfonate

sodium (4-benzoylphenyl)methanesulfonate (PubChem CID 23668166) has the molecular formula C14H11NaO4S and a molecular weight of 298.30 g/mol. Its IUPAC name is sodium (4-benzoylphenyl)methanesulfonate.

Molecular Properties

Compound Namesodium (4-benzoylphenyl)methanesulfonate
PubChem CID23668166
Molecular FormulaC14H11NaO4S
Molecular Weight298.30 g/mol
Exact Mass298.03
IUPAC Namesodium (4-benzoylphenyl)methanesulfonate
SMILESO=C(c1ccccc1)c1ccc(CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H12O4S.Na/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18;/h1-9H,10H2,(H,16,17,18);/q;+1/p-1
InChIKeyNUFPFGYOLACNDJ-UHFFFAOYSA-M
XLogP-1.03
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.03
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

cerium(3+);phenylmethanesulfonate
CID 141496553
sodium [4-(methylcarbamoyl)phenyl]methanesulfonate
CID 59940234
disodium;diphenylmethanone
CID 19380838
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
diphenylmethanone
CID 3102
2-(4-benzoylphenyl)acetonitrile
CID 12827846
4-benzoylbenzenesulfonamide
CID 70209200
[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
sodium 2-oxo-2-phenylethanesulfonate
CID 23684703
1-methylpyridin-1-ium;phenylmethanesulfonate
CID 141072222
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
sodium (4-chlorophenyl)methanesulfonate
CID 23691083

Frequently Asked Questions

What is the IUPAC name of sodium (4-benzoylphenyl)methanesulfonate?
The IUPAC name of sodium (4-benzoylphenyl)methanesulfonate (CID 23668166) is sodium (4-benzoylphenyl)methanesulfonate.
What is the SMILES notation for sodium (4-benzoylphenyl)methanesulfonate?
The canonical SMILES for sodium (4-benzoylphenyl)methanesulfonate is O=C(c1ccccc1)c1ccc(CS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (4-benzoylphenyl)methanesulfonate?
The InChIKey is NUFPFGYOLACNDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O4S.Na/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18;/h1-9H,10H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium (4-benzoylphenyl)methanesulfonate?
sodium (4-benzoylphenyl)methanesulfonate has a molecular weight of 298.30 g/mol, XLogP of -1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-benzoylphenyl)methanesulfonate is sourced from PubChem (CID 23668166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).