sodium 3-benzoyl-4-methylbenzenesulfonate

C14H11NaO4S — CID 87576983

IUPACsodium 3-benzoyl-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C14H12O4S.Na/c1-10-7-8-12(19(16,17)18)9-13(10)14(15)11-5-3-2-4-6-11;/h2-9H,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyPRSDDEVGVCEEPB-UHFFFAOYSA-M
MW298.30 g/mol
LogP-0.87
Rot. Bonds3

About sodium 3-benzoyl-4-methylbenzenesulfonate

sodium 3-benzoyl-4-methylbenzenesulfonate (PubChem CID 87576983) has the molecular formula C14H11NaO4S and a molecular weight of 298.30 g/mol. Its IUPAC name is sodium 3-benzoyl-4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-benzoyl-4-methylbenzenesulfonate
PubChem CID87576983
Molecular FormulaC14H11NaO4S
Molecular Weight298.30 g/mol
Exact Mass298.03
IUPAC Namesodium 3-benzoyl-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C14H12O4S.Na/c1-10-7-8-12(19(16,17)18)9-13(10)14(15)11-5-3-2-4-6-11;/h2-9H,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyPRSDDEVGVCEEPB-UHFFFAOYSA-M
XLogP-0.87
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.87
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

[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
N-(2-benzamidoethyl)-2-methyl-5-sulfamoylbenzamide
CID 38196154
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
CID 19894441
3-benzoyl-4-hydroxybenzenesulfonyl chloride
CID 175061802
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
(2,5-dimethyl-4-pyridinyl)-phenylmethanone
CID 12954070
(2-amino-3,5-dimethylphenyl)-phenylmethanone
CID 70126178

Frequently Asked Questions

What is the IUPAC name of sodium 3-benzoyl-4-methylbenzenesulfonate?
The IUPAC name of sodium 3-benzoyl-4-methylbenzenesulfonate (CID 87576983) is sodium 3-benzoyl-4-methylbenzenesulfonate.
What is the SMILES notation for sodium 3-benzoyl-4-methylbenzenesulfonate?
The canonical SMILES for sodium 3-benzoyl-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1C(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-benzoyl-4-methylbenzenesulfonate?
The InChIKey is PRSDDEVGVCEEPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O4S.Na/c1-10-7-8-12(19(16,17)18)9-13(10)14(15)11-5-3-2-4-6-11;/h2-9H,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 3-benzoyl-4-methylbenzenesulfonate?
sodium 3-benzoyl-4-methylbenzenesulfonate has a molecular weight of 298.30 g/mol, XLogP of -0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-benzoyl-4-methylbenzenesulfonate is sourced from PubChem (CID 87576983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).