2,6-dimethylbenzenesulfonate

C8H9O3S- — CID 3015432

IUPAC2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)[O-]
InChIInChI=1S/C8H10O3S/c1-6-4-3-5-7(2)8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1
InChIKeyBRETYAHLENMEAI-UHFFFAOYSA-M
MW185.22 g/mol
LogP1.21
Rot. Bonds1

About 2,6-dimethylbenzenesulfonate

2,6-dimethylbenzenesulfonate (PubChem CID 3015432) has the molecular formula C8H9O3S- and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Name2,6-dimethylbenzenesulfonate
PubChem CID3015432
Molecular FormulaC8H9O3S-
Molecular Weight185.22 g/mol
Exact Mass185.03
IUPAC Name2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)[O-]
InChIInChI=1S/C8H10O3S/c1-6-4-3-5-7(2)8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1
InChIKeyBRETYAHLENMEAI-UHFFFAOYSA-M
XLogP1.21
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.21
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

potassium 2,6-dimethylbenzenesulfonate
CID 23703042
(2,6-dimethylphenyl)sulfonyl 2,6-dimethylbenzenesulfonate
CID 87941764
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
barium(2+);bis(2-dodecyl-6-methylbenzenesulfonate)
CID 87559474
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
CID 175140933
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
2,6-difluorobenzenesulfonate
CID 22057225
sodium 8-methylnaphthalene-1-sulfonate
CID 101315117
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzenesulfonate?
The IUPAC name of 2,6-dimethylbenzenesulfonate (CID 3015432) is 2,6-dimethylbenzenesulfonate.
What is the SMILES notation for 2,6-dimethylbenzenesulfonate?
The canonical SMILES for 2,6-dimethylbenzenesulfonate is Cc1cccc(C)c1S(=O)(=O)[O-].
What is the InChIKey of 2,6-dimethylbenzenesulfonate?
The InChIKey is BRETYAHLENMEAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S/c1-6-4-3-5-7(2)8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 2,6-dimethylbenzenesulfonate?
2,6-dimethylbenzenesulfonate has a molecular weight of 185.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 3015432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).