1,7-dimethylnaphthalene-2-sulfonic acid

C12H12O3S — CID 101323785

IUPAC1,7-dimethylnaphthalene-2-sulfonic acid
SMILESCc1ccc2ccc(S(=O)(=O)O)c(C)c2c1
InChIInChI=1S/C12H12O3S/c1-8-3-4-10-5-6-12(16(13,14)15)9(2)11(10)7-8/h3-7H,1-2H3,(H,13,14,15)
InChIKeyBSFYMMLOVLBATF-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.70
Rot. Bonds1

About 1,7-dimethylnaphthalene-2-sulfonic acid

1,7-dimethylnaphthalene-2-sulfonic acid (PubChem CID 101323785) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 1,7-dimethylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name1,7-dimethylnaphthalene-2-sulfonic acid
PubChem CID101323785
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name1,7-dimethylnaphthalene-2-sulfonic acid
SMILESCc1ccc2ccc(S(=O)(=O)O)c(C)c2c1
InChIInChI=1S/C12H12O3S/c1-8-3-4-10-5-6-12(16(13,14)15)9(2)11(10)7-8/h3-7H,1-2H3,(H,13,14,15)
InChIKeyBSFYMMLOVLBATF-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
1-methylnaphthalene-2-sulfonic acid;2-methylpropane
CID 143894377
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
potassium 5-methyl-2-sulfophenolate
CID 101301357
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4,7-dimethyl-3-propylnaphthalene-2-sulfonic acid
CID 144520629
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethylnaphthalene-2-sulfonic acid?
The IUPAC name of 1,7-dimethylnaphthalene-2-sulfonic acid (CID 101323785) is 1,7-dimethylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 1,7-dimethylnaphthalene-2-sulfonic acid?
The canonical SMILES for 1,7-dimethylnaphthalene-2-sulfonic acid is Cc1ccc2ccc(S(=O)(=O)O)c(C)c2c1.
What is the InChIKey of 1,7-dimethylnaphthalene-2-sulfonic acid?
The InChIKey is BSFYMMLOVLBATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-8-3-4-10-5-6-12(16(13,14)15)9(2)11(10)7-8/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 1,7-dimethylnaphthalene-2-sulfonic acid?
1,7-dimethylnaphthalene-2-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 101323785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).