sodium 2,4-dimethylbenzenesulfonate

C8H9NaO3S — CID 23677979

IUPACsodium 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyGJQXYSKWRDJNAJ-UHFFFAOYSA-M
MW208.21 g/mol
LogP-1.79
Rot. Bonds1

About sodium 2,4-dimethylbenzenesulfonate

sodium 2,4-dimethylbenzenesulfonate (PubChem CID 23677979) has the molecular formula C8H9NaO3S and a molecular weight of 208.21 g/mol. Its IUPAC name is sodium 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4-dimethylbenzenesulfonate
PubChem CID23677979
Molecular FormulaC8H9NaO3S
Molecular Weight208.21 g/mol
Exact Mass208.02
IUPAC Namesodium 2,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyGJQXYSKWRDJNAJ-UHFFFAOYSA-M
XLogP-1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Toluenesulfonic acid
CID 6101
4-Methylbenzenesulfonyl fluoride
CID 9965
Sodium Dodecylbenzenesulfonate
CID 23662403
Sodium Xylenesulfonate
CID 23668192
p-Toluenesulfonic acid monohydrate
CID 521998
4-Toluenesulfonyl chloride
CID 7397
Methyl p-toluenesulfonate
CID 6645
4-Ethylbenzenesulfonic acid
CID 7402
Sodium 4-styrenesulfonate
CID 3571582
Ethyl p-methylbenzenesulfonate
CID 6638
4-Isopropylbenzenesulfonic acid
CID 6640
Butyl-p-toluenesulfonate
CID 13066

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dimethylbenzenesulfonate?
The IUPAC name of sodium 2,4-dimethylbenzenesulfonate (CID 23677979) is sodium 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 2,4-dimethylbenzenesulfonate?
The canonical SMILES for sodium 2,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(C)c1.[Na+].
What is the InChIKey of sodium 2,4-dimethylbenzenesulfonate?
The InChIKey is GJQXYSKWRDJNAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2,4-dimethylbenzenesulfonate?
sodium 2,4-dimethylbenzenesulfonate has a molecular weight of 208.21 g/mol, XLogP of -1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 23677979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).