sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate

C16H15NaO4S — CID 23681634

IUPACsodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate
SMILESCc1ccc(C(=O)c2cc(C)c(C)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H16O4S.Na/c1-10-4-6-13(7-5-10)16(17)14-8-11(2)12(3)9-15(14)21(18,19)20;/h4-9H,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeyOWAGGBGLAWCIEI-UHFFFAOYSA-M
MW326.35 g/mol
LogP-0.25
Rot. Bonds3

About sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate

sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate (PubChem CID 23681634) has the molecular formula C16H15NaO4S and a molecular weight of 326.35 g/mol. Its IUPAC name is sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate
PubChem CID23681634
Molecular FormulaC16H15NaO4S
Molecular Weight326.35 g/mol
Exact Mass326.06
IUPAC Namesodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate
SMILESCc1ccc(C(=O)c2cc(C)c(C)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H16O4S.Na/c1-10-4-6-13(7-5-10)16(17)14-8-11(2)12(3)9-15(14)21(18,19)20;/h4-9H,1-3H3,(H,18,19,20);/q;+1/p-1
InChIKeyOWAGGBGLAWCIEI-UHFFFAOYSA-M
XLogP-0.25
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.25
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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Frequently Asked Questions

What is the IUPAC name of sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate?
The IUPAC name of sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate (CID 23681634) is sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate.
What is the SMILES notation for sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate?
The canonical SMILES for sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate is Cc1ccc(C(=O)c2cc(C)c(C)cc2S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate?
The InChIKey is OWAGGBGLAWCIEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16O4S.Na/c1-10-4-6-13(7-5-10)16(17)14-8-11(2)12(3)9-15(14)21(18,19)20;/h4-9H,1-3H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate?
sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate has a molecular weight of 326.35 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonate is sourced from PubChem (CID 23681634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).