potassium 1,3-dimethylnaphthalene-2-sulfonate

C12H11KO3S — CID 23717173

IUPACpotassium 1,3-dimethylnaphthalene-2-sulfonate
SMILESCc1cc2ccccc2c(C)c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C12H12O3S.K/c1-8-7-10-5-3-4-6-11(10)9(2)12(8)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyCNTFJVCIUUNFBT-UHFFFAOYSA-M
MW274.38 g/mol
LogP-0.64
Rot. Bonds1

About potassium 1,3-dimethylnaphthalene-2-sulfonate

potassium 1,3-dimethylnaphthalene-2-sulfonate (PubChem CID 23717173) has the molecular formula C12H11KO3S and a molecular weight of 274.38 g/mol. Its IUPAC name is potassium 1,3-dimethylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 1,3-dimethylnaphthalene-2-sulfonate
PubChem CID23717173
Molecular FormulaC12H11KO3S
Molecular Weight274.38 g/mol
Exact Mass274.01
IUPAC Namepotassium 1,3-dimethylnaphthalene-2-sulfonate
SMILESCc1cc2ccccc2c(C)c1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C12H12O3S.K/c1-8-7-10-5-3-4-6-11(10)9(2)12(8)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyCNTFJVCIUUNFBT-UHFFFAOYSA-M
XLogP-0.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 5-0.64
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

aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
CID 102601473
disodium;3-methyl-2-[(3-methyl-1-sulfonatonaphthalen-2-yl)methyl]naphthalene-1-sulfonate
CID 175893020
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
lithium;hydride;9-methylanthracene
CID 174773747
3-methylnaphthalene-1-sulfonate
CID 59366561
disodium;3-tert-butylnaphthalene-1,2-disulfonate
CID 118006346
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
9-methylanthracene;naphthalene
CID 142881908
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
N,N-diethyl-3-methyl-1-methylsulfonylnaphthalen-2-amine
CID 14909498
3-nitronaphthalene-1,2-disulfonate
CID 23504320
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222

Frequently Asked Questions

What is the IUPAC name of potassium 1,3-dimethylnaphthalene-2-sulfonate?
The IUPAC name of potassium 1,3-dimethylnaphthalene-2-sulfonate (CID 23717173) is potassium 1,3-dimethylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 1,3-dimethylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 1,3-dimethylnaphthalene-2-sulfonate is Cc1cc2ccccc2c(C)c1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1,3-dimethylnaphthalene-2-sulfonate?
The InChIKey is CNTFJVCIUUNFBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O3S.K/c1-8-7-10-5-3-4-6-11(10)9(2)12(8)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of potassium 1,3-dimethylnaphthalene-2-sulfonate?
potassium 1,3-dimethylnaphthalene-2-sulfonate has a molecular weight of 274.38 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,3-dimethylnaphthalene-2-sulfonate is sourced from PubChem (CID 23717173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).